free-energy-calculations topic
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
timemachine
Differentiate all the things!
reeds
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
restraintmaker
Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation technique with coordinate-based particles). It can be used on a s...
sire
Sire Molecular Simulations Framework
biosimspace
An interoperable Python framework for biomolecular simulation.
openfe
The Open Free Energy toolkit
calphy
A Python library and command line interface for automated free energy calculations
transformato
Set up relative free energy calculations using a common scaffold
neutromeratio
Tautomer ratios in solution