enhanced-sampling topic
plumed2
Development version of plumed 2
colvars
Collective variables library for molecular simulation and analysis programs
SSAGES
Software Suite for Advanced General Ensemble Simulations
SML_CV
Using supervised machine learning to build collective variables for accelerated sampling
PySAGES
Python Suite for Advanced General Ensemble Simulations
reeds
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
wepy
Weighted Ensemble simulation framework in Python
vde_metadynamics
Enhanced protein mutational sampling using time-lagged variational autoencoders
DISCOTRESS
🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains
ufedmm
Unified Free Energy Dynamics (UFED) simulations with OpenMM