🚂 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.
Construction of windows based on free energy. This module has the "cowboe" algorithm which can be used for parameter selection with umbrella sampling.
Modular program for FEP/US calculations
Free energy from molecular dynamics simulations
Monte Carlo package for simulating atoms interacting with non-bonded potentials
Simulation of block copolymer escape dynamics using a bead-spring model with Monte Carlo and forward-flux sampling. Includes free-energy profiling via umbrella sampling and escape rate estimation from micelle cores.
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