Computational Toolkit for Charge Transfer Research
Project description
# 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.
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