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).
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.
Zhiyi Wu |
Marcus Wieder |
Miroslav Suruzhon |
Sara Tkaczyk |
Johannes Karwounopoulos |
Copyright (c) 2022, Sara Tkaczyk, Johannes Karwounopoulos & Marcus Wieder
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.