OpenFF Amber FF Ports

This repository is for distributing Amber force fields in the SMIRNOFF format. The work of doing this porting is found here

SMIRNOFF force field files (.offxml) can be downloaded from the assets of the following releases:

• v0.0.1 release.
• v0.0.2 release.
• v0.0.3 release.
• v0.0.4 release.

The files included in this repository should directly match these sources.

Installation

Conda packages are available via the conda-forge channel:

conda install -c conda-forge openff-amber-ff-ports

Note that since version 0.11.0 of the OpenFF Toolkit (August 2022), this package is installed as a dependency of the toolkit and these files may already be available on your machine. The toolkit offers an API for inspecting this:

>>> from openff.toolkit.typing.engines.smirnoff.forcefield import get_available_force_fields
>>> sorted(filter(lambda f: 'ff14sb' in f, get_available_force_fields()))
['ff14sb_0.0.1.offxml', 'ff14sb_0.0.2.offxml', 'ff14sb_0.0.3.offxml', 'ff14sb_0.0.4.offxml', 'ff14sb_off_impropers_0.0.1.offxml', 'ff14sb_off_impropers_0.0.2.offxml', 'ff14sb_off_impropers_0.0.3.offxml', 'ff14sb_off_impropers_0.0.4.offxml']

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.0.