4 results found Sort:

Colvars
colvars Colvars
57
214
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
4,320 commits to master branch, last one 7 days ago
luigibonati
mlcolvar luigibonati
27
95
mit
7
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
1,152 commits to main branch, last one about a month ago
SSAGESproject
SSAGES SSAGESproject
29
86
gpl-3.0
16
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
SSAGESLabs
PySAGES SSAGESLabs
27
75
other
8
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 19 days ago