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Update on Parsley minor releases (openff-1.1.0, 1.2.0)

Authors :
Jang, Hyesu
Maat, Jessica
Smith, Daniel
Wang, Lee-Ping
Mobley, David L.
Pritchard, Benjamin
Wagner, Jeffrey
Bayly, Christopher
Publication Year :
2020
Publisher :
Zenodo, 2020.

Abstract

This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: Valence parameter re-fitting was done with (1) parameter definition adjustments and (2) newly designed QM training set and the validation of improved performance was carried out.

Subjects

Subjects :
improved peformance
QM dataset
force fields
Open Force Field Initiative
parsley
parameterization

Details

Language :
English
Database :
OpenAIRE
Accession number :
edsair.doi.dedup.....8ff88cb85bf55550945775219268d85f
Full Text :
https://doi.org/10.5281/zenodo.3781313
Full Text Access
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