Open Force Field Initiative
Published January 11, 2019 | Version v1
Presentation Open

Chemical perception and SMIRNOFF typing

Creators

  • 1. University of California Irvine

Description

David Mobley and Caitlin Bannan describe the SMIRNOFF format for atomistic force fields followed by plans for automated chemical perception at the Open Force Field Consortium Workshop in San Diego, Jan 7 2019.

Files

04-ChemicalPerception-Mobley-Bannan.pdf

Files (4.7 MB)

Name Size Download all
md5:75df49b47d7496c02a28eeceae5123f4
4.7 MB Preview Download

Additional details

Cites
https://github.com/openforcefield/smirnoff99Frosst (URL)
Is identical to
10.13140/RG.2.2.18976.43521 (DOI)
Is supplemented by
https://youtu.be/e4P-OlW9WBY (URL)
10.1021/acs.jctc.8b00821 (DOI)
10.1021/acs.jctc.8b00640 (DOI)
https://github.com/MobleyLab/chemper (URL)