2023-08-10 Protein FF meeting note

Owned by Chapin Cavender, created

Last updated: Aug 10, 2023 by Anika Friedman

1 min read

Participants

@Jeffrey Wagner
@Anika Friedman
@Brent Westbrook
@David Mobley
@Lily Wang
@Pavan Behara

Goals

Update on torsion refit targeting MM minima
Update on protein benchmarks in GROMACS

Slides

Discussion topics

Item	Presenter	Notes

Item

Presenter

Notes

Torsion refit targeting MM minimaet’s

@Chapin Cavender

https://openforcefieldgroup.slack.com/archives/C011Z72DFH8/p1691700796388339
https://openforcefieldgroup.slack.com/archives/C011Z72DFH8/p1691702216962899
JW – Let’s keep discussion of Chapin’s results in Slack so we don’t fall out of sync by discussing extensively in this meeting.

Protein benchmarks in GROMACS

@Anika Friedman

AF will post slides here.

Slide 1

JW – The openmm vs. gromacs results look good
LW – The errorbars look pretty big.
- AF – Yeah, we may need to look into that with CC
JW – Hard to say whether we can make use of this - Two Qs - 1) is the analysis technically valid? (huge difference in error bars) 2) if it’s valid, should we be concerned about the error bars?
(General) – We’ll add this as an agenda item for the next FF release call (next Thursday at the same time)

Action items

Decisions