seamm_ff_util
Project description
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
2023.8.27 – Added support for tabulated angle potentials
- 2023.4.6 – Added support for Buckingham potentials
Also improved unit handling across all terms in forcefields.
- 2023.3.5 – Added molecule numbers for LAMMPS input
Added the molecule number for each atom for when using LAMMPS
- 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.
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