SEAMM Forcefield Utilities
The SEAMM Forcefield Utilities read and write forcefields, assigns them to molecules, and creates energy expressions.
Free software: BSD license
- 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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