A Python library and command line interface for automated free energy calculations
Construction of windows based on free energy. This module has the "cowboe" algorithm which can be used for parameter selection with umbrella sampling.
A Python-based library to perform IFD and MMGBSA calculations on different targets using a polypharmacological approach.
A python package for performing GROMACS simulation ensembles
Algorithms for various Network Layouts and Tooling for planning FE Calculations
