🚂 Python API for Emma's Markov Model Algorithms 🚂

A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS

This repository provide a automated method for Umbrella Sampling simulations to calculate binding energy between receptor and ligand.

Modular program for FEP/US calculations

Free energy from molecular dynamics simulations

Construction of windows based on free energy. This module has the "cowboe" algorithm which can be used for parameter selection with umbrella sampling.

Monte Carlo package for simulating atoms interacting with non-bonded potentials