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plumed2 plumed

297

412

lgpl-3.0

33

Development version of plumed 2

plugin plumed plumed2 c-plus-plus free-energy enhanced-sampling molecular-dynamics trajectory-analysis

Created 2013-05-08

14,157 commits to master branch, last one a day ago

colvars Colvars

57

218

lgpl-3.0

18

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

4,360 commits to master branch, last one 4 days ago

psiflow molmod

10

130

mit

4

scalable molecular simulation

dft cp2k gpaw plumed2 pytorch coupled-cluster machine-learning enhanced-sampling quantum-chemistry transfer-learning molecular-dynamics orca-quantum-chemistry free-energy-calculations

Created 2022-11-18

892 commits to main branch, last one 11 days ago

mlcolvar luigibonati

27

101

mit

5

A unified framework for machine learning collective variables for enhanced sampling simulations

python data-driven machine-learning enhanced-sampling collective-variables

Created 2021-09-21

1,161 commits to main branch, last one about a month ago

SSAGES SSAGESproject

30

87

gpl-3.0

15

Software Suite for Advanced General Ensemble Simulations

qbox lammps miccom gromacs hoomd-blue enhanced-sampling collective-variables scientific-machine-learning

Created 2016-09-30

1,435 commits to release-0.9 branch, last one 3 years ago

PySAGES SSAGESLabs

27

77

other

7

Python Suite for Advanced General Ensemble Simulations

ase jax miccom openmm python pysages hoomd-blue gpu-support hacktoberfest enhanced-sampling collective-variables scientific-machine-learning

Created 2020-09-05

578 commits to main branch, last one 3 months ago

wepy ADicksonLab

20

55

mit

8

Weighted Ensemble simulation framework in Python

simulation enhanced-sampling weighted-ensemble molecular-dynamics

Created 2017-08-22

1,303 commits to master branch, last one about a month ago