Development version of plumed 2
Collective variables library for molecular simulation and analysis programs
the simple alchemistry library
The Open Free Energy toolkit
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
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
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