/endstate_correction

Endstate corrections from MM to QML potential

Primary LanguagePythonMIT LicenseMIT

Endstate correction from MM to NNP

GitHub Actions Build Status codecov Github release GitHub license GH Pages CodeQL docs stable GitHub issues GitHub stars

Following an arbritary thermodynamic cycle to calculate a free energy for a given molecular system at a certain level of theory, we can perform endstate corrections at the nodes of the thermodynamic cycle to a desired target level of theory. In this work we have performed the endstate corrections using equilibrium free energy calculations, non-equilibrium (NEQ) work protocols and free energy perturbation (FEP).

TD_cycle

Installation

We recommend setting up a new python environment with python=3.9 and installing the packages defined here using mamba: https://github.com/wiederm/endstate_correction/blob/main/devtools/conda-envs/test_env.yaml. This package can be installed using: pip install git+https://github.com/wiederm/endstate_correction.git.

Contributors

xiki-tempula
Zhiyi Wu 		wiederm
Marcus Wieder 		msuruzhon
Miroslav Suruzhon 		saratk1
Sara Tkaczyk 		JohannesKarwou
Johannes Karwounopoulos

Copyright

Copyright (c) 2022, Sara Tkaczyk, Johannes Karwounopoulos & Marcus Wieder

Acknowledgements

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