free-energy
the simple alchemistry library
the simple alchemistry test set
A Python library and command line interface for automated free energy calculations
Simulation software for building and analyzing computational neuroscience models, brain-inspired computing systems, and NeuroAI agents.
A library for computing solvation/water partitioning coefficients using molecular dynamics simulations
Python wrapper for Weighted Histogram Analysis Method as implemented by Grossfield et al.
Mixtures of Independently Collected Samples
