6 projects
openmm-opes
OpenMM implementation of On-the-fly Probability Enhanced Sampling (OPES)
cosmolayer
Differentiable COSMO-Type Activity Coefficient Layer
chempropstereo
Stereochemistry Extention for Chemprop
cvpack
Useful Collective Variables for OpenMM
openxps
Extended Phase-Space Simulations with OpenMM
mics
Mixtures of Independently Collected Samples