ctrate 0.0.1

Computational Toolkit for Charge Transfer Research

# CTrate Version 0.1.beta


About

Rate calculation for models and molecular dynamics trajectories based on an assorted of rate theories.

List of Theories :

Fermi Golden Rule

Marcus Theory

Transient Localization Theory

Second Order Cumulant

Usage:

In NYUSH HPC module use /xspace/sungroup/modules/

module load ctrate

then you can simply call

ctrate <input file> <options>

For development:

Set the following command to your ~/.bashrc: (assuming The CTRate is in home directory, ~/)

module load gcc/7.3 cuda/11.2

export CTRATE=~/CTrate

export PATH=$PATH:$CTRATE/bin

Copyright, Sun Group, NYUSH, 2022.