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openforcefield/smirnoff99Frosst: Version 1.1.0

David L. Mobley; Caitlin Bannan; Jeff Wagner; Andrea Rizzi; Nathan M. Lim; Mike Henry

Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF toolkit 0.4.0 reading smirnoff99Frosst-1.0.9, and then writing the ForceField object out in the 0.3 spec). Fixes several issues with FF hierarchy, SMIRKS patterns. This fixes some issues with coverage of certain areas of chemical space, and parameters which could never be utilized due to hierarchy issues. Full details available in openforcefield/openforcefield Issue 367.

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Publication date:
July 25, 2019
DOI:
10.5281/zenodo.3351714

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10.5281/zenodo.3351714

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Versions

Version 1.1.0 10.5281/zenodo.3351714 Jul 25, 2019
Version 1.0.9 10.5281/zenodo.3256444 Jun 25, 2019
Version v1.0.8 10.5281/zenodo.2565295 Feb 14, 2019
Version v1.0.7 10.5281/zenodo.1186466 Mar 1, 2018
Version v1.0.6 10.5281/zenodo.1093346 Dec 5, 2017
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