Free Energy Calculations Python Packages

calphy

A Python library and command line interface for automated free energy calculations

cowboe

Construction of windows based on free energy. This module has the "cowboe" algorithm which can be used for parameter selection with umbrella sampling.

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

thermoscreening

Thermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.

polypharm

A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.

ensemble-md

A python package for performing GROMACS simulation ensembles

konnektor

Algorithms for various Network Layouts and Tooling for planning FE Calculations