emartineznunez / mtc

Material for the Master on Theoretical and Computational Chemistry

Dynamics of Chemical Reactions

Material for the Master on Theoretical and Computational Chemistry

Clone the repository as: git clone https://github.com/emartineznunez/MTC.git

The material includes simple examples for the following computer programs:

AutoMeKin: https://rxnkin.usc.es/index.php/AutoMeKin

For AutoMeKin, both the command line and the Web application can be employed:

1. Command-line scripts are installed in CESGA. Please read these instructions

2. To acces the Web application just follow this link: https://rxnkin.usc.es/amk/ and then click on Tutorial

Pilgrim: https://github.com/daferro/Pilgrim

For Pilgrim, we'll use the command-line scripts available at CESGA