collective-variables

There are 14 repositories under collective-variables topic.

Colvars/colvars
Collective variables library for molecular simulation and analysis programs
Language:C++212 19 36257
luigibonati/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
Language:Python92 7 7327
SSAGESproject/SSAGES
Software Suite for Advanced General Ensemble Simulations
Language:C++86 16 4529
SSAGESLabs/PySAGES
Python Suite for Advanced General Ensemble Simulations
Language:Python75 8 6726
msultan/SML_CV
Using supervised machine learning to build collective variables for accelerated sampling
Language:Jupyter Notebook28 4 77
craabreu/ufedmm
Unified Free Energy Dynamics (UFED) simulations with OpenMM
Language:Python26 3 58
RedesignScience/cvpack
Useful Collective Variables for OpenMM
Language:Python11 1 41
Ferg-Lab/pines
Permutationally invariant networks for enhanced sampling (PINES)
Language:C++6 0 140
markovmodel/PySFD
Language:Python5 6 46
zwpku/colvars-finder
A package to find collective variables of dynamical systems by training neural networks
Language:Python3 1 00
pkmtum/predictive-cvs
Predictive collective variable discovery with deep Bayesian models for atomistic systems.
Language:Python2 1 01
rangsimanketkaew/deepcv
Deep learning for collective variables.
Language:Python1 2 00
RedesignScience/openmm-cpp-forces
Platform-agnostic OpenMM Forces
Language:C++0 1 01
jmbr/colvars-gaussian-processes
Use Gaussian processes as collective variables in molecular simulations with NAMD. Moved to https://git.sr.ht/~jmbr/colvars-gaussian-processes
Language:Tcl1 0

collective-variables

Colvars/colvars

luigibonati/mlcolvar

SSAGESproject/SSAGES

SSAGESLabs/PySAGES

msultan/SML_CV

craabreu/ufedmm

RedesignScience/cvpack

Ferg-Lab/pines

markovmodel/PySFD

zwpku/colvars-finder

pkmtum/predictive-cvs

rangsimanketkaew/deepcv

RedesignScience/openmm-cpp-forces

jmbr/colvars-gaussian-processes