virtualenv $HOME/venv
source $HOME/venv/bin/activate
git clone [email protected]:jdakka/yank-entk.git
cd yank-entk
pip install --process-dependency-links --upgrade .
pip install parmed
pip install numpy
biocheming / yank-entk Goto Github PK
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Based on YANK's alchemical free energy calculations encoded with Ensemble Toolkit and RADICAL-Pilot