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| Newer page: | version 202 | Last edited on 04 July 2018 23:49 | by Emilio Martinez Nuñez | Revert |
| Older page: | version 201 | Last edited on 04 July 2018 23:40 | by Emilio Martinez Nuñez | Revert |
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)
