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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
AUTHORS
Main developer:
Emilio Martínez-Núñez
Departamento de Química Física, Facultade de Química
Avda. das Ciencias s/n
15782 Santiago de Compostela, SPAIN
emilio.nunez@usc.es
With contributions from:
George L. Barnes
Aurelio Rodríguez
Roberto Rodríguez-Fernández
James J. P. Stewart
Saulo A. Vázquez
DOWNLOADS
Method described in these two publications: 
1
2
INSTALLATION INSTRUCTIONS
Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution:
Environment Modules
G09
GNU parallel
Python2 (with Numpy and Scipy libraries)
SQLite3
Zenity3
Note: If you do not have G09, you will not be able to use the scripts for the high-level calculations, but you still will be able to use the low-level ones.
Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package:
cd tsscds-SOURCE-2018
./configure
This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use :
./configure --prefix=path_to_program
Finally, complete the installation:
make
make install
For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module:
module use path_to_program/modules
where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018)
PROGRAM EXECUTION
To start using any of the scripts of the program, you have to load tsscds/2018 module:
module load tsscds/2018
Then, please follow the instructions given in the tutorial
