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openforcefield/openforcefields: Version 1.2.1 "Parsley" Update

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 09 Sep 2020Publisher:Zenodo
Authors: Jeff Wagner; Matt Thompson; David Dotson; hyejang; Jaime Rodríguez-Guerra;

doi: 10.5281/zenodo.4021623 , 10.5281/zenodo.4118484

openforcefield/openforcefields: Version 1.2.1 "Parsley" Update

Abstract

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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visibility
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
5
Top 10%
Average
Average
15