Differences between version 202 and revision by previous author of HomePage.
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| Newer page: |
version 202 |
Last edited on 04 July 2018 23:49 |
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 +1,46 @@
-|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 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 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 202
Transition State Search Using Chemical Dynamics Simulations
|
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.
kkita( 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
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
