seamm-ff-util 2023.2.6

seamm_ff_util

SEAMM Forcefield Utilities

The SEAMM Forcefield Utilities read and write forcefields, assigns them to molecules, and creates energy expressions.

• Free software: BSD license

• Documentation: https://seamm_ff_util.readthedocs.io.

Features

• TODO

Credits

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.

History

2023.2.6 – Added handling of OPLS-AA forcefield

• Added handling of the OPLS-AA forcefield

• Moved documentation to new MolSSI theme and diátaxis layout

• Cleaned up internal dependencies and workflows for GitHub

2022.5.29 – Fixed bug typing larger systems

• Fixed bug with atom typing due to limit in matches. by @paulsaxe in #59

2022.2.3 – Fixed bug due to changing ordering of atoms.

• Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using RDKit directly, which is both more direct and avoids the ordering problem.

0.1.0 – (2017-12-05)

• First release on PyPI.