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
The Valden Heat Pump controller is a platform to precisely control heat pumps
NGC-Learn: Neurobiological Learning and Biomimetic Systems Simulation in Python
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
A toy model of Friston's active inference in Tensorflow
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
Unified Free Energy Dynamics (UFED) simulations with OpenMM
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
Calculation of water/solvent partition coefficients with Gromacs.
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
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
Programs for Information Topology Data Analysis
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