PyMEMENTO
Project description
PyMEMENTO
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). A manuscript desribing the method and its validation in detail is in preparation. Please cite PyMEMENTO by this publication once it is released.
Installation
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.
Usage
An exaplanation of the scientific background and tutorials for example use cases including all required input files are in the documentation.
Copyright
Copyright (c) 2022, Simon Lichtinger
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.
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