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addClaim

mosdef-hub/foyer: Foyer 0.9.2

Authors: Christoph Klein; Matt Thompson; Andrew Z. Summers; Justin Gilmer; Co Quach; Alex Yang; Umesh Timalsina; +18 Authors

mosdef-hub/foyer: Foyer 0.9.2

Abstract

Foyer 0.9.2 Bug fixes This is a patch release for the issue related to the combining rule used to calculate 1-4 nonbonded interactions (#435) Currently, the 1-4 nonbonded calculations are calculated using the Lorentz Berthelot combining rule (https://en.wikipedia.org/wiki/Combining_rules#Lorentz-Berthelot_rules), and the parameters are not updated when forcefield.combining_rule is updated. This release adds a patch to recalculate sigma when forcefield.combining_rule is updated to "geometric" (#433) NOTE - This applies to all instances of parametrizing with foyer, all mixing rules were calculated using Lorentz-Berthelot, even when geometric was specified Include detailed tests for forcefield metadata (#435) Features Include combination_rule as top-level metadata in forcefield XMLs (#433) Update references and SMARTS strings for ester groups in oplsaa.xml, refer to CHANGELOG for list of affected atomtypes (#429) Maintenance Explicitly list default cloud-based pre-commit options in .pre-commit-config.yaml (#425) Increase performance for unit testing gmso integration (#437)

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selected citations
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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!
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