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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
choderalab
yank choderalab
69
173
mit
24
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
mskcc openmm python alchemical free-energy drug-discovery molecular-dynamics free-energy-perturbation molecular-dynamics-simulation alchemical-free-energy-calculations
Created 2013-10-22
3,094 commits to master branch, last one about a year ago
Isra3l
ligpargen Isra3l
20
49
mit
4
This repository has no description...
cm1a opls opls-aa molecular-dynamics monte-carlo-simulation molecular-dynamics-simulation alchemical-free-energy-calculations
Created 2021-01-13
38 commits to main branch, last one about a month ago