Python Suite for Advanced General Ensemble Simulations
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Updated
Sep 20, 2024 - Python
Python Suite for Advanced General Ensemble Simulations
Collective variables library for molecular simulation and analysis programs
A unified framework for machine learning collective variables for enhanced sampling simulations
Useful Collective Variables for OpenMM
Unified Free Energy Dynamics (UFED) simulations with OpenMM
Platform-agnostic OpenMM Forces
Deep learning for collective variables.
Permutationally invariant networks for enhanced sampling (PINES)
A package to find collective variables of dynamical systems by training neural networks
Software Suite for Advanced General Ensemble Simulations
Use Gaussian processes as collective variables in molecular simulations with NAMD. Moved to https://git.sr.ht/~jmbr/colvars-gaussian-processes
Predictive collective variable discovery with deep Bayesian models for atomistic systems.
Using supervised machine learning to build collective variables for accelerated sampling
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