2020-05-07 Meeting notes

Owned by Simon Boothroyd
Last updated: May 07, 2020
1 min read

Date

May 7, 2020

Participants

  • @Simon Boothroyd

  • @Owen Madin

  • @Michael Shirts

  • @Michael Gilson

  • @Michael Schauperl (Deactivated)

Goals

  • Determine how to expand upon and integrate the work of MS and MKG on reducing the number of VdW LJ types in the force field.

Notes

  • SB: What kind of uncertainties are you getting on your properties / objective functions? Significantly different?

  • MS: Repeated each optimization 3 times, objective function came out similar each time

  • MKG: Will share the draft manuscript and SI which contains more details.

  • SB: Are the inputs / outputs available for the study?

  • MS: Will share these.

  •  

Action items

Decisions

  1. We will start a confluence page to spec out a study which will explore co-optimizing both the VdW parameters and ‘charges’ (BCCs, templates, charges directly) against a limitied training set of compounds / properties.