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openforcefield/openff-forcefields

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 03 May 2023Publisher:Zenodo
Authors: Behara, Pavan Kumar; Gokey, Trevor; Cavender, Chapin; Horton, Joshua; Wang, Lily; Jang, Hyesu; Wagner, Jeffrey; +3 Authors

doi: 10.5281/zenodo.8048547 , 10.5281/zenodo.10077209 , 10.5281/zenodo.7888979 , 10.5281/zenodo.7889050 , 10.5281/zenodo.8231128

openforcefield/openff-forcefields

Abstract

This release adds opc-1.0.1.offxml, standardizing the use of the string "kilocalorie_per_mole". It also adds tip3p-fb-1.1.0.offxml, which fixes a unit error in the geometric constraints and adds additional ion parameters. Finally, it adds opc3-1.0.0.offxml and tip4p_fb-1.0.0.offxml. See docs/water-models.md for more information, and the scripts/ directory for the code to regenerate the force field files.

Related Organizations
Keywords

openforcefield, force field, molecular dynamics

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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.
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