SAPT Calculations for MDAnalysis
An MDAnalysis-kit for calculating SAPT of molecular dynamics trajectories in psi4. Click here for a demo!
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 mdsaptMD-SAPT can also be installed from source:
git clone https://github.com/calpolyccg/MDSAPT.git
pip install ./MDSAPTIf 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.
A development environment can be created using nix:
git clone https://github.com/calpolyccg/MDSAPT.git
cd MDSAPT
nix developCopyright (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.