MD-SAPT Documentation

MD-SAPT is a Python package and MDAnalysis Kit for preforming Symmetry Adapted Perturbation Theory (SAPT) calculations on molecular dynamics (MD) simulation trajectories using Psi4.

Currently MD-SAPT is installable via GitHub and supports measuring interactions between ligands and standard amino acids.

Click here for the demo notebook!

For the poster we presented at ACS Spring 2022, click here.