metadynamics topic

CREST - A program for the automated exploration of low-energy molecular chemical space.

crest-lab

Using supervised machine learning to build collective variables for accelerated sampling

msultan

Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

NNairIITK

Sparse Gaussian Process Potentials

amirhajibabaei

Unified Free Energy Dynamics (UFED) simulations with OpenMM

craabreu

Cryptic pocket prediction using AlphaFold 2

sbhakat