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== This wiki has been moved to the following [link |
http://rxnkin.usc.es/index.php/AutoMeKin] ==
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==AutoMeKin==
This program is now called AutoMekin and the wiki has been moved to
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==AutoMeKin==
This program is now called AutoMekin and the wiki has been moved to
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% (03/18/2019) Use threads=1 in your input file (see the
tutorial) to avoid multhreading in MOPAC calculations for much better
performance%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% (03/18/2019) Use threads=1 in your input file to avoid
multhreading in MOPAC calculations %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
**(03/18/2019) Use threads=1 in your input file to avoid multhreading
in MOPAC calculations**
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba \LowLe %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba "LowLe" %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba LowLe %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba LowL %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba LoL %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1552920553;
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author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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hits=42256;
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Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba Lo %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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hits=42256;
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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pagename=HomePage;
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author=Emilio%20Martinez%20Nu%C3%B1ez;
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba LowLxx %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1552920510;
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hits=42256;
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba LowLevel %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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pagename=HomePage;
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author=Emilio%20Martinez%20Nu%C3%B1ez;
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Esto es una prueba LsxfL %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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pagename=HomePage;
flags="";
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Use threads=1 in your input file to avoid
multithreading in MOPAC calculations%%
%color=green% Example of a PM7 calculation:%%
%color=green% LowLevel pm7 threads=1 %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=272;
lastmodified=1552920408;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Use threads=1 in your input file to avoid
multithreading in MOPAC calculations%%
%color=green% Example of a PM7 calculation:%%
%color=green%LowLevel pm7 threads=1 %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1552920365;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Use threads=1 in your input file to avoid
multithreading in MOPAC calculations%%
%color=green% Example of a PM7 calculation:
LowLevel pm7 threads=1 %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1552920347;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Use threads=1 in your input file to avoid
multithreading in MOPAC calculations%%
%color=green% Example of a PM7 calculation:
LowLevel pm7 threads=1 %%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Use threads=1 in your input file%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=268;
lastmodified=1552920270;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=green% Use threads=1 in your input file
%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=267;
lastmodified=1552920234;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% Use threads=1 in your input file after the keyword
LowLevel. Example of a pm7 calculation%%
%color=red%LowLevel pm7 threads=1%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=266;
lastmodified=1545258388;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Running the test]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=265;
lastmodified=1543941827;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=264;
lastmodified=1543941760;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=263;
lastmodified=1543941653;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=262;
lastmodified=1543941626;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research papers]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=261;
lastmodified=1543531003;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
== **Transition State Search Using Chemical Dynamics Simulations**
==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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== Transition State Search Using Chemical Dynamics Simulations ==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
=== Transition State Search Using Chemical Dynamics Simulations ===
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
== Transition State Search Using Chemical Dynamics Simulations ==
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.%%
%color=red%PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN
CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.
PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND.
PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
<<AuthorHistory exclude= noheader= includeminor= includedeleted=
author='Emilio Martinez Nuñez' page=[pagename]
info=version,minor,author,summary,mtime >>
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|color=silver
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%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
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Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
== Authors: ==
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
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|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
<s>Authors:
</s>
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
**Authors:**
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
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pagename=HomePage;
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author=Emilio%20Martinez%20Nu%C3%B1ez;
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
Authors:
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez and //Emilio Martínez-Núñez//\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
Authors:
Emilio Martínez-Núñez\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
Authors:
Emilio Martínez-Núñez\\
Departamento de Química Física\\
Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez,
Roberto Rodríguez-Fernández, James J. P. Stewart, Saulo A.
Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
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Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA).\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
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Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
Details of the method are described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE 2018rev1 VERSION WHERE
THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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created=1530740433;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST VERSION WHERE THIS
HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018rev1.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1543516589;
created=1530740433;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
%color=red% (11/29/2018) A BUG THAT MIGHT CAUSE AN INFINITE LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST VERSION WHERE THIS
HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1543516556;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
%color=red% (11/29/2018) IMPORTANT: A BUG THAT MIGHT CAUSE AN
INFINITE LOOP IN THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST
VERSION WHERE THIS HAS BEEN CORRECTED%%
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=234;
lastmodified=1543509402;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
%color=red% (11/29/2018) IMPORTANT: A BUG THAT MIGHT CAUSE AN
INFINITE LOOP IN THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST
VERSION %%
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial [ (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
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|text=<big>**Transition State Search Using Chemical Dynamics
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====================DOWNLOADS==============================
%color=red% (11/29/2018) IMPORTANT: A BUG THAT MIGHT CAUSE AN
INFINITE LOOP IN THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST
VERSION %%
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
%color=red% (11/29/2018) IMPORTANT: A BUG THAT MIGHT CAUSE AN
INFINITY LOOP IN THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST
VERSION %%
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
%color=green% (11/29/2018) IMPORTANT: A BUG THAT MIGHT CAUSE AN
INFINITY LOOP IN THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST
VERSION %%
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1543496759;
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author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
(11/29/2018) IMPORTANT: A BUG THAT MIGHT CAUSE AN INFINITY LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST VERSION
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
(11/29/2018) IMPORTANT: A BUG THAT MIGHT CAUSE AN INFINITY LOOP IN
THE KINETICS WAS FOUND. PLEASE DOWNLOAD THE LATEST VERSION
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1543496669;
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author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1543496660;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=red
|bordercolor=white}}
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=226;
lastmodified=1543496644;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white}}
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=225;
lastmodified=1543496601;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white
}}
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
====================DESCRIPTION=============================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
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{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white
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====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1530760445;
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author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=222;
lastmodified=1530760371;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white
}}
<big>This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.</big>\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=221;
lastmodified=1530759760;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=220;
lastmodified=1530759750;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white
}}
div{
text-align: justify;
}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=219;
lastmodified=1530759641;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>**Transition State Search Using Chemical Dynamics
Simulations**</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=218;
lastmodified=1530759550;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
[[Image:pr2.png]]
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=217;
lastmodified=1530759524;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
thought to guide you through the various steps necessary to predict
reaction mechanisms and kinetics of unimolecular decompositions. To
facilitate the presentation, we consider, as an example, the
decomposition of formic acid (FA). The present version of the program
can also be used to study homogeneous catalysis, but additional
refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next release.\\
[[Image:pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=216;
lastmodified=1530759451;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
Users are encouraged to read the tutorial (tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21], which is
tutorial is thought to guide you through the various steps necessary
to predict reaction mechanisms and kinetics of unimolecular
decompositions. To facilitate the presentation, we consider, as an
example, the decomposition of formic acid (FA). The present version
of the program can also be used to study homogeneous catalysis, but
additional refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next released. Users are encouraged to read
reference 1 before using the tsscds2018 package.\\
[[Image:pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
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lastmodified=1530759332;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
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hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea is to obtain transition
state (TS) guess structures from trajectory simulations performed at
very high energies or temperatures. From the obtained TS structures,
minima and product fragments are determined following the intrinsic
reaction coordinate (IRC). Then, with all the stationary points, the
reaction network is constructed. Finally, the kinetics is solved
using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.\\
This tutorial is thought to guide you through the various steps
necessary to predict reaction mechanisms and kinetics of unimolecular
decompositions. To facilitate the presentation, we consider, as an
example, the decomposition of formic acid (FA). The present version
of the program can also be used to study homogeneous catalysis, but
additional refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next released. Users are encouraged to read
reference 1 before using the tsscds2018 package.\\
[[Image:pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=214;
lastmodified=1530759265;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program package has been designed to discover reaction
mechanisms and solve the kinetics in an automated fashion, using
chemical dynamics simulations. The basic idea behind this program is
to obtain transition state (TS) guess structures from trajectory
simulations performed at very high energies or temperatures. From the
obtained TS structures, minima and product fragments are determined
following the intrinsic reaction coordinate (IRC). Then, with all the
stationary points, the reaction network is constructed. Finally, the
kinetics is solved using the Kinetic Monte Carlo (KMC) method.
The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but
work is in progress to incorporate more electronic structure
programs.
This tutorial is thought to guide you through the various steps
necessary to predict reaction mechanisms and kinetics of unimolecular
decompositions. To facilitate the presentation, we consider, as an
example, the decomposition of formic acid (FA). The present version
of the program can also be used to study homogeneous catalysis, but
additional refinements are needed to make the code more general and
user-friendly. This capability will be fully incorporated and
described in the next released. Users are encouraged to read
reference 1 before using the tsscds2018 package.
[[Image:pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=213;
lastmodified=1530742671;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
[[Image:pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=212;
lastmodified=1530742569;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{pr2.png| hola}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=211;
lastmodified=1530742493;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=210;
lastmodified=1530742481;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{ wiki:dokuwiki-pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=209;
lastmodified=1530742460;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{ wiki:pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=208;
lastmodified=1530741173;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{ pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=207;
lastmodified=1530741156;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
[[File: pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=206;
lastmodified=1530741078;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=205;
lastmodified=1530741063;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
[[pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=204;
lastmodified=1530741037;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
[[img src=pr2.png]]
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=203;
lastmodified=1530740987;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=202;
lastmodified=1530740959;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=201;
lastmodified=1530740458;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{ pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=200;
lastmodified=1530740448;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{ pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2
Content-Type: application/x-phpwiki;
pagename=HomePage;
flags="";
author=Emilio%20Martinez%20Nu%C3%B1ez;
owner=Project%20Administrators;
version=199;
lastmodified=1530740433;
created=1530740433;
author_id=Emilio%20Martinez%20Nu%C3%B1ez;
markup=2;
hits=42256;
charset=UTF-8
Content-Transfer-Encoding: binary
{{colorbox
|text=<big>Transition State Search Using Chemical Dynamics
Simulations</big>
|color=silver
|bordercolor=white
}}
This program discovers reaction mechanisms of complex chemical
systems. Transition state guess structures are obtained from dynamics
simulations, and a reaction network is constructed after the
minima/products are obtained from IRC calculations. The program
features a module to solve the kinetics using Kinetic Monte Carlo.
{{pr2.png}}
The program has been tested so far on the following Linux distros:
CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
====================AUTHORS==============================
Emilio Martínez-Núñez\\
Departamento de Química Física, Facultade de Química\\
Avda. das Ciencias s/n\\
15782 Santiago de Compostela, SPAIN\\
[mailto: emilio.nunez@usc.es]
George L. Barnes\\
Sabine Kopec\\
Daniel Peláez\\
Aurelio Rodríguez\\
Roberto Rodríguez-Fernández\\
James J. P. Stewart\\
Saulo A. Vázquez
====================DOWNLOADS==============================
[Download code (tsscds-SOURCE-2018.tar.gz) & tutorial
(tutorial_tsscds.pdf) |
http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
Method described in these two publications: [1 |
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract]
[2 |
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
=============================================================
[[License]]
[[Installation instructions]]
[[Program execution]]
[[How to cite the program]]
[[Research that employs tsscds]]
--=_multipart_boundary_2--
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