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Achievement: Arctic Code Vault ContributorAchievement: Pull Shark

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westpa / westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

Python 196 55 Updated Jan 21, 2025

MobleyLab / Lomap

Alchemical mutation scoring map

Python 37 17 Updated Apr 7, 2022

alchemistry / soft-benchmarks

Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems

14 3 Updated Mar 8, 2019