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choderalab
openmmtools choderalab
76
236
mit
38
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
mcmc openmm python integrators replica-exchange molecular-dynamics molecular-simulations free-energy-calculations markov-chain-monte-carlo alchemical-free-energy-calculations
Created 2014-10-19
1,718 commits to main branch, last one 6 months ago