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endstate_correction

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Endstate corrections from MM to QML potential

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::endstate_correction

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Description

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).

About

Summary

Endstate corrections from MM to QML potential

Last Updated

Nov 16, 2023 at 10:06

License

MIT

Total Downloads

33.2K

Supported Platforms

linux-64
macOS-64