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Differences between version 202 and predecessor to the previous major change of HomePage.

Other diffs: Previous Revision, Previous Author

Newer page:	version 202	Last edited on 04 July 2018 23:49	by Emilio Martinez Nuñez	Revert
Older page:	version 162	Last edited on 26 June 2018 4:26	by Emilio Martinez Nuñez	Revert

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|text=<big>Transition State Search Using Chemical Dynamics Simulations</big>

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|bordercolor=white

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-~~{{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~~ .

+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==============================

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