free-energy topic

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

choderalab

Development version of plumed 2

plumed

Collective variables library for molecular simulation and analysis programs

Colvars

the simple alchemistry library

alchemistry

The Valden Heat Pump controller is a platform to precisely control heat pumps

openhp

A toy model of Friston's active inference in Tensorflow

tomekkorbak

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

bio-phys

IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook

markovmodel

Calculation of water/solvent partition coefficients with Gromacs.

Becksteinlab

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

GOMC-WSU