phast-forcefields

Installation

git clone https://github.com/space-group-research/phast-forcefields.git
cd phast-forcefields/devtools/conda-envs
conda env create --file test_env.yaml
conda activate phastff-test
cd ../..
python3 -m pip install .

Usage

>>> from openff.toolkit.typing.engines.smirnoff import ForceField
>>> ff = ForceField('PHAST-H2CNO-2.0.0.offxml', load_plugins=True)

History

To be published

General versioning guidelines

Force fields moving forward will be called name-X.Y.Z

• X denotes some major change in functional form or fitting strategy.
• Y is the parameterization epoch / generation, or a minor change that can affect energy.
• Z is a bugfix version -- e.g. something we've caught and corrected.

Copyright

Copyright (c) 2023 Adam Hogan