2023-08-10 Protein FF meeting note

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)