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Newer page: |
version 268 |
Last edited on 18 March 2019 15:44 |
by Emilio Martinez Nuñez |
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Older page: |
version 1 |
Last edited on 15 March 2018 15:30 |
by The PhpWiki programming team |
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@@ -1,16 +1,44 @@
-{{colorbox
-|text
=<strong>Welcome to the wiki dedicated to your project!</strong>
-|color
=#90EE90
-|bordercolor
=green
-}}
+== **Transition State Search Using Chemical Dynamics Simulations** =
=
-The wiki will allow you to easily create web pages to share information about
your project.
+%color=green% Use threads=1 in
your input file
+ %%
-* For the syntax, see
[Formatting Rules
|Help
/TextFormattingRules]
.
-* Use
the [SandBox
] page
to experiment with Wiki pages.
-* See
[RecentChanges
] for
the latest page additions
and changes
.
-* Find out which pages are
[MostPopular]
.
-* Administer this wiki via
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+[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]
version 268
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)
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.
Details of the method are described in these two publications: 1
2
Users are encouraged to read the tutorial (tutorial_tsscds.pdf), 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
emilio.nunez@usc.es