Collective variables library for molecular simulation and analysis programs
A unified framework for machine learning collective variables for enhanced sampling simulations
Software Suite for Advanced General Ensemble Simulations
Python Suite for Advanced General Ensemble Simulations
Using supervised machine learning to build collective variables for accelerated sampling
Unified Free Energy Dynamics (UFED) simulations with OpenMM
Useful Collective Variables for OpenMM
Permutationally invariant networks for enhanced sampling (PINES)
A package to find collective variables of dynamical systems by training neural networks
Predictive collective variable discovery with deep Bayesian models for atomistic systems.
Deep learning for collective variables.
Platform-agnostic OpenMM Forces
Use Gaussian processes as collective variables in molecular simulations with NAMD. Moved to https://git.sr.ht/~jmbr/colvars-gaussian-processes
Add a description, image, and links to the collective-variables topic page so that developers can more easily learn about it.
To associate your repository with the collective-variables topic, visit your repo's landing page and select "manage topics."