PyMEMENTO is a simple python implementation of the MEMENTO method for generating paths between known protein conformations as inputs for umbrella sampling (Morphing Endstates by Modelling Ensembles with iNdependent TOpologies). The method is described in detail in the accompanying publication. If MEMENTO or this repository have been useful in your work, please cite this paper.

PyMEMENTO may be installed as the latest release from PyPI ( pip install PyMEMENTO ) or in the development version from this github repository. Gromacs, modeller and plumed are required but need to be installed separately. Detailed installation instructions can be found in the documentation.

An exaplanation of the scientific background and tutorials for example use cases including all required input files are in the documentation.

Copyright (c) 2022, Simon Lichtinger

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.