🚂 Python API for Emma's Markov Model Algorithms 🚂

Python implementation of the multistate Bennett acceptance ratio (MBAR)

A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations

Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at

Tools to model folding and evaluate thermodynamic properties for polymers and oligomers

Perform MBAR calculations to determine potential of mean force profile