jibsn/molecular_dynamics_and_free_energy_perturbation

Molecular Dynamics and Free Energy Perturbation

FEP Analysis v1.0

Author:   Nour Aldin Kahlous & Israel Cabeza de Vaca Lopez
Email:    [email protected]
Place:     Jens Carlsson Lab at Uppsala University
Date:    2020-2021

Description: Comprehensive MD/FEP Analysis

Note:

INSTALATION

fepanalysis toolkit can be installed by only three simple steps:

1 - Download and install conda (anaconda or minicoda):

wget https://repo.anaconda.com/archive/Anaconda3-2019.03-Linux-x86_64.sh

2 - create and activate Python 3.7.4 environment:

conda create --name py37 python=3.7.4

conda activate py37

3 - Download and install FEP Analysis toolkit:

git clone https://github.com/nouraldinkahlous/Molecular_Dynamics_and_Free_Energy_Perturbation.git

pip install -e fepanalysis

TIP: Do not forget to activate your py37 environment before using fepanalysis.

conda activate py37