alchemiscale

a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home


License
MIT
Install
pip install alchemiscale==0.4.0

Documentation

alchemiscale


build coverage Documentation Status

alchemiscale: a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home


alchemiscale logo by Jenke Scheen is marked with CC0 1.0