/yank-entk

Based on YANK's alchemical free energy calculations encoded with Ensemble Toolkit and RADICAL-Pilot

Primary LanguagePython

YANK: Alchemical Free Energy Protocols Supported by EnTK and RADICAL-Pilot

Installation:

virtualenv $HOME/venv
source $HOME/venv/bin/activate
git clone git@github.com:jdakka/yank-entk.git
cd yank-entk
pip install --process-dependency-links --upgrade . 
pip install parmed
pip install numpy

dependency-links are currently added to ensure the user has a working radical-stack