Development version of plumed 2

Collective variables library for molecular simulation and analysis programs

the simple alchemistry library

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

The Open Free Energy toolkit

NGC-Learn: Neurobiological Systems Design and Simulation in Python

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

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

A Python library and command line interface for automated free energy calculations

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

A toy model of Friston's active inference in Tensorflow

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Python tutorial for estimating and clustering free energy landscapes with InfleCS.

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

Calculation of water/solvent partition coefficients with Gromacs.

Absolute solvation free energy calculations with OpenFF and OpenMM

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

Implementation of approximate free-energy minimization in PyTorch

ManifoldEM Python suite

[NeurIPS 2021] Contrastive learning formulation of the active inference framework, for matching visual goal states.