2020-02-20 Force Field Release meeting notes

Owned by Hyesu Jang
Last updated: Feb 15, 2022 by Diego Nolasco (Deactivated)
2 min read

Date

Feb 20, 2020

Participants

  • @Hyesu Jang

  • @Lee-Ping Wang

  • @Christopher Bayly

  • @David Mobley

  • @John Chodera

  • @Michael Gilson

  • @Jessica Maat (Deactivated)

  • @Simon Boothroyd

  • @Owen Madin

Goals

  • Update for the point release plan

Discussion topics

Time

Item

Presenter

Notes

Time

Item

Presenter

Notes

10 min

Point release plan

Hyesu Jang

  •  

Action items

@Hyesu Jang will check the NCI 250k dataset for uncovered torsion SMIRKS and make a point release in a week
@Hyesu Jang@Jeffrey Wagner will work together for the point release

Meeting Note

1. Coverage set has not a good coverage on torsion SMIRKS

  • most of the uncovered SMIRKS which covers non-ring torsions don’t have exocyclic rotations;

  • Need to include new molecules outside ‘Roche set’ and ‘Coverage set' -> which shows the need of redesigning the dataset we are using for the fitting;

  • NCI 250k dataset (and other datasets from qca-dataset-submission repo) was suggested to explore (@John Chodera )

2. Point release plan

  • The point release will take care of (1) tetrazole-like chemistry by including new torsions and new improper torsions (2) N-N rotations ;

  • The point release will be ready in a week;

  • @Hyesu Jang @Jeffrey Wagner will work together for the point release

3. Improper torsions and torsions for conjugated system and the impact of chemical environment

  • are we fitting improper in the re-fitting? - since we don’t have improper torsion targets in the fitting, the change in parameter during the re-fitting will have a negligible impact;

  • Since the consideration of the chemical environment is required to accurately describe conjugated systems, simply using the existing force field terms defined by local environment can’t be successful. The purpose of the point release is more for a specific fix not for a global fix. More thorough consideration on conjugated system will be able to be achieved once the WBO implementation is done.

4. Discussion about the inclusion of In-ring torsions in the fitting (description of ring puckeing)

  • There was a discussion about inclusion of in-ring torsions. For describing chair flips, need to think about the proper way to drive the torsions to induce a chair flip. One possible approach will be multidimensional torsion scan (@Lee-Ping Wang )