3 results found Sort:

Acellera
htmd Acellera
61
266
other
18
HTMD: Programming Environment for Molecular Discovery
htmd automate drug-discovery molecular-simulations
Created 2015-09-26
4,884 commits to master branch, last one 2 months ago
choderalab
openmmtools choderalab
84
265
mit
34
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
1,741 commits to main branch, last one about a month ago
Marcello-Sega
pytim Marcello-Sega
35
84
gpl-3.0
7
a python package for the interfacial analysis of molecular simulations
namd sasa charmm lammps mdtraj openmm python gromacs interfaces mdanalysis simulations data-analysis willard-chandler interfacial-atoms molecular-dynamics scientific-computing molecular-simulations
Created 2017-02-23
559 commits to master branch, last one 15 days ago