2020-05-07 Meeting notes
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
- 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.