collective-variables topic

Collective variables library for molecular simulation and analysis programs

Colvars

Software Suite for Advanced General Ensemble Simulations

SSAGESproject

Using supervised machine learning to build collective variables for accelerated sampling

msultan

Python Suite for Advanced General Ensemble Simulations

SSAGESLabs

Unified Free Energy Dynamics (UFED) simulations with OpenMM

craabreu

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

luigibonati