Colvars/colvars

Collective variables library for molecular simulation and analysis programs

Language: C++ - Size: 42.4 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 221 - Forks: 58

luigibonati/mlcolvar

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

Language: Python - Size: 99.4 MB - Last synced at: 5 days ago - Pushed at: 17 days ago - Stars: 105 - Forks: 29

SSAGESLabs/PySAGES

Python Suite for Advanced General Ensemble Simulations

Language: Python - Size: 59.4 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 79 - Forks: 27

SSAGESproject/SSAGES

Software Suite for Advanced General Ensemble Simulations

Language: C++ - Size: 67.6 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 76 - Forks: 28

msultan/SML_CV

Using supervised machine learning to build collective variables for accelerated sampling

Language: Jupyter Notebook - Size: 140 MB - Last synced at: about 2 years ago - Pushed at: almost 7 years ago - Stars: 22 - Forks: 4

craabreu/ufedmm

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Language: Python - Size: 2.08 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 21 - Forks: 9

RedesignScience/cvpack

Useful Collective Variables for OpenMM

Language: Python - Size: 6.68 MB - Last synced at: 17 days ago - Pushed at: 12 months ago - Stars: 13 - Forks: 1

markovmodel/PySFD

Language: Python - Size: 119 MB - Last synced at: about 1 month ago - Pushed at: almost 5 years ago - Stars: 5 - Forks: 6

zwpku/colvars-finder

A package to find collective variables of dynamical systems by training neural networks

Language: Python - Size: 19.2 MB - Last synced at: 10 days ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

pkmtum/predictive-cvs

Predictive collective variable discovery with deep Bayesian models for atomistic systems.

Language: Python - Size: 43.2 MB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 1

rangsimanketkaew/deepcv

Deep learning for collective variables.

Language: Python - Size: 2.21 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 1 - Forks: 0

Ferg-Lab/pines

Permutationally invariant networks for enhanced sampling (PINES)

Language: C++ - Size: 26.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0

RedesignScience/openmm-cpp-forces

Platform-agnostic OpenMM Forces

Language: C++ - Size: 833 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

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: Tcl - Size: 755 KB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0