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ZENODO
Other literature type . 2023
License: CC BY
Data sources: ZENODO
ZENODO
Presentation . 2023
License: CC BY
Data sources: Datacite
ZENODO
Presentation . 2023
License: CC BY
Data sources: Datacite
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Benchmarking forcefields with crystal structure simulations of organic molecules

descriptionPublicationkeyboard_double_arrow_right Presentation , Other literature type 24 Oct 2023 English Publisher:Zenodo
Authors: Hüfner, Tobias; Stern, Peter; Hagler, Arnie; Gilson, Michael;

doi: 10.5281/zenodo.10038276 , 10.5281/zenodo.10038275

Benchmarking forcefields with crystal structure simulations of organic molecules

Abstract

This presentation summarizes our findings on using molecular dynamics simulations of crystal structures composed of small organic molecules to benchmark forcefields.

Keywords

crystal structure, opls forcefield, charmm forcefield, gaff forcefield, bencharmking, parsley forcefield, forcefields, amber forcefield, molecular dynamics, sage forcefield, cgenff forcefield

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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
Green