• License: MIT
• Home: https://github.com/wiederm/endstate_correction
• Development: https://github.com/wiederm/endstate_correction
• Documentation: https://wiederm.github.io/endstate_correction/
• 15365 total downloads
• Last upload: 1 year and 25 days ago

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).