endstate_correction
Endstate corrections from MM to QML potential
Endstate corrections from MM to QML potential
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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).
Summary
Endstate corrections from MM to QML potential
Last Updated
Nov 16, 2023 at 10:06
License
MIT
Total Downloads
33.2K
Supported Platforms
GitHub Repository
https://github.com/wiederm/endstate_correctionDocumentation
https://wiederm.github.io/endstate_correction/