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openforcefield/openforcefields: Version 1.2.1 "Parsley" Update

Jeff Wagner; Matt Thompson; David Dotson; hyejang; Jaime Rodríguez-Guerra

This bugfix release manually changes two bond force constants (b24 and b27) to resolve an issue seen in propyne substituents when using hydrogen mass repartitioning with a 4fs timestep. Full details are available at https://github.com/openforcefield/openforcefields/issues/19 and in the reproduce_propyne_hmr.ipynb notebook in the release assets on GitHub.

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Publication date:
September 9, 2020
DOI:
10.5281/zenodo.4021623

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Version 1.2.1 10.5281/zenodo.4021623 Sep 9, 2020
Version 1.2.0 10.5281/zenodo.3872244 Jun 1, 2020
Version 1.1.1 10.5281/zenodo.3751818 Apr 14, 2020
Version 1.0.1 10.5281/zenodo.3751812 Apr 14, 2020
Version 1.1.0 10.5281/zenodo.3695094 Mar 3, 2020
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