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57

213

lgpl-3.0

19

Collective variables library for molecular simulation and analysis programs

vmd namd lammps gromacs tinkerhp simulation free-energy enhanced-sampling molecular-dynamics collective-variables

Created 2013-05-23

4,317 commits to master branch, last one 2 days ago

34

81

gpl-3.0

8

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

557 commits to master branch, last one 19 days ago

17

76

other

5

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

cli namd python gromacs benchmark simulation molecular-dynamics computational-chemistry high-performance-computing

Created 2017-11-29

600 commits to develop branch, last one 3 months ago