SAPT Calculations for MDAnalysis
An MDAnalysis-kit for calculating SAPT of molecular dynamics trajectories in psi4. Click here for a demo!
Copyright (c) 2021-2024, Alia Lescoulie
This work was supported by the Bill and Linda Frost Fund at Cal Poly San Luis Obispo.
We acknowledge the support of NSF award CHE-2018427. This award provided the computational resources to support this project through the MERCURY Consortium Skylight cluster on Palmetto.
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.