Development version of plumed 2
The Open Free Energy toolkit
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.
NGC-Learn: Neurobiological Systems Simulation and NeuroAI Design in Python
The Valden Heat Pump controller is a platform to precisely control heat pumps
A Python library and command line interface for automated free energy calculations
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
The Official PyTorch Implementation of "Brain-like Variational Inference" (NeurIPS 2025 Paper)
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
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
Absolute solvation free energy calculations with OpenFF and OpenMM
Calculation of water/solvent partition coefficients with Gromacs.
Implementation of approximate free-energy minimization in PyTorch
Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
ManifoldEM Python suite
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