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ZENODO
Software . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Software . 2024
License: CC BY
Data sources: Datacite
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openforcefield/openff-forcefields

Authors: McIsaac, Alexandra R.; Behara, Pavan Kumar; Gokey, Trevor; Cavender, Chapin; Horton, Joshua; Wang, Lily; Westbrook, Brent R.; +8 Authors

openforcefield/openff-forcefields

Abstract

This release adds openff-2.2.0.offxml and openff_unconstrained-2.2.0.offxml, Sage 2.2.0, which is identical to the Sage 2.2.0 release candidate. Compared to Sage 2.1.0, it modifies some small ring internal angles and remedies issues with sulfamide geometries. Code, environments, and data used to fit this force field can be found here. Attached to that release is the release tarball, Source code, which is a static snapshot of all the code and data used to fit and benchmark the force field. The fitting process should be reproducible from this snapshot. The openff-2.2.0.offxml force field released here is identical to the file in that repo. This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, atomic Xe, and the monoatomic ions Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I-. The parameters have been co-optimized to TIP3P water, therefore this force field also contains parameters for TIP3P, including bond length constraints.

Keywords

openforcefield, force field, molecular dynamics

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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!
0
Average
Average
Average