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

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.