MD-SAPT

SAPT Calculations for MDAnalysis

An MDAnalysis-kit for calculating SAPT of molecular dynamics trajectories in psi4. Click here for a demo!

Installation

Installing with Conda on Python version 3.9 to 3.11 on either MacOS (arm or x86) or Linux using the command:

conda install -c conda-forge mdsapt

MD-SAPT can also be installed from source:

git clone https://github.com/calpolyccg/MDSAPT.git
pip install ./MDSAPT

If you use nix MD-SAPT can be also be build with:

git clone https://github.com/calpolyccg/MDSAPT.git
cd MDSAPT
nix build

You can also incorporate it to a project managed with nix by adding it to the imports of your flake.nix or shell.nix.

Contributing

A development environment can be created using nix:

git clone https://github.com/calpolyccg/MDSAPT.git

cd MDSAPT

nix develop

Copyright

Copyright (c) 2021-2024, Alia Lescoulie

Acknowledgments

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.