7 results found Sort:

plumed
plumed2 plumed
295
399
lgpl-3.0
34
Development version of plumed 2
plugin plumed plumed2 c-plus-plus free-energy enhanced-sampling molecular-dynamics trajectory-analysis
Created 2013-05-08
14,061 commits to master branch, last one 3 days ago
Colvars
colvars Colvars
57
217
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
4,321 commits to master branch, last one 5 days ago
molmod
psiflow molmod
8
127
mit
6
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
873 commits to main branch, last one about a month ago
luigibonati
mlcolvar luigibonati
27
97
mit
6
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 2 months 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 about a month ago
ADicksonLab
wepy ADicksonLab
20
52
mit
9
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 4 days ago