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valence parameter re-fitting for fixing amide issue

valence parameter re-fitting for fixing amide issue

Owned by Hyesu Jang
Last updated: Oct 26, 2020
1 min read

Goal

Push a quick fix of amide issue in 1.2.1

Problem

Amide bond torsion profile obtained by Parsley 1.2.0 shows significant deviation from QM torsion profile, having flat basin around the QM minimum with a suspicious small peak.

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