Differences between version 161 and revision by previous author of HomePage.
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| Newer page: |
version 161 |
Last edited on 21 June 2018 22:37 |
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 +1,42 @@
-|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
+{{logoXX.png}}
+This program discovers reaction mechanisms and solves the kinetics in an automated fashion. TS guess structures are obtained from accelerated trajectory simulations, and minima/products from the IRC. Finally, the kinetics is solved using KMC.
+The program has been tested so far on the following Linux distros: CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS
-The wiki will allow you to easily create web pages to share information about your project
.
+====================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]
-* For the syntax, see
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|Help
/TextFormattingRules]
.
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[SandBox
] page to experiment with Wiki pages
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+George L. Barnes\\
+Sabine Kopec\\
+Daniel Peláez-Ruiz\\
+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 161
Transition State Search Using Chemical Dynamics Simulations
|
This program discovers reaction mechanisms and solves the kinetics in an automated fashion. TS guess structures are obtained from accelerated trajectory simulations, and minima/products from the IRC. Finally, the kinetics is solved using KMC.
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-Ruiz
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
