3 results found Sort:

choderalab
openmmtools choderalab
80
255
mit
37
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
1,738 commits to main branch, last one about a month ago
choderalab
yank choderalab
71
181
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 2 years ago
Isra3l
ligpargen Isra3l
23
60
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
44 commits to main branch, last one 3 days ago