🚂 Python API for Emma's Markov Model Algorithms 🚂
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Updated
Sep 11, 2023 - Python
🚂 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.
Free energy from molecular dynamics simulations
Modular program for FEP/US calculations
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
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