SwaroopKunapuli / MDSAPT Public

forked from calpolyccg/MDSAPT

Notifications You must be signed in to change notification settings
Fork 0
Star 0

SAPT energy calculator built using MDAnalysis and Psi4

GPL-3.0 license

0 stars 5 forks Branches Tags Activity

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 163 Commits
.devcontainer		.devcontainer
.github		.github
devtools		devtools
docs		docs
mdsapt		mdsapt
scripts		scripts
.codecov.yml		.codecov.yml
.gitignore		.gitignore
.lgtm.yml		.lgtm.yml
CODE_OF_CONDUCT.md		CODE_OF_CONDUCT.md
LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
README.md		README.md
_version.py		_version.py
environment.yml		environment.yml
readthedocs.yml		readthedocs.yml
setup.cfg		setup.cfg
setup.py		setup.py
versioneer.py		versioneer.py

Repository files navigation

MD-SAPT

SAPT Calculations for MDAnalysis

An MDAnalysis-kit for calculating SAPT of molecular dynamics trajectories in psi4.

Copyright

Copyright (c) 2021, ALescoulie

Acknowledgements

This work was supported by the Bill and Linda Frost Fund at Cal Poly San Luis Obispo.

Clemson University is acknowledged for generous allotment of compute time on Palmetto cluster.

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.

About

SAPT energy calculator built using MDAnalysis and Psi4

GPL-3.0 license

Code of conduct

Report repository

Releases

Packages

No packages published

Languages

Python 97.7%
Shell 1.5%
Dockerfile 0.8%