Differences between version 214 and revision by previous author of HomePage.
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| Newer page: |
version 214 |
Last edited on 05 July 2018 4:54 |
by Emilio Martinez Nuñez |
Revert |
| Older page: |
version 1 |
Last edited on 15 March 2018 15:30 |
by The PhpWiki programming team |
Revert |
@@ -1,16 +1,47 @@
-|text=<strong
>Welcome to the wiki dedicated to your project!
</strong
>
-|color=#90EE90
-|bordercolor=green
+|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 wiki will allow you to easily create web pages to share information about your project.
-* 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
[PhpWikiAdministration
].
-* Configure your
[preferences|UserPreferences
] (e-mail notifications, menus)
+
+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]
]
version 214
Transition State Search Using Chemical Dynamics Simulations
|
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.
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
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)
Method described in these two publications: 1
2
License
Installation instructions
Program execution
How to cite the program
Research that employs tsscds
