Objectives

Team

Prepare an improved FF before the in-person meeting in May based on the proposals below.

Project leader: David Mobley

  • Make a minor release in the next few weeks based on Hyesu’s new parameters + complete refit → Parsley 1.1.0. Target date (updated from Feb. 14)

  • Make another minor release in the next few weeks based on Victoria’s identified bad parameters → Parsley 1.2.0. Target date (??)

  • Decide which QM data to use (going back to our existing QM datasets and improving parameters instead of expanding coverage) Target date . Algorithm planned, see https://openforcefield.atlassian.net/l/c/wHiQgmWR

  • Sage (name ??): Do a full refit of latest Parsley but with new QM data. Target date (??)

  • Physical property feasibility study

  • Sage – another refit + release based on Hyesu’s new data and Simon’s PE work

  • Rosemary – WBO torsion included

  • Automated bechmarking – Some set of QM data + condensed phase properties

Team members: David Mobley Lee-Ping Wang John Chodera Michael Shirts Michael Gilson Owen Madin Simon Boothroyd Hyesu Jang Jeffrey Wagner Christopher BaylyJessica Maat (Deactivated)

Ongoing Work

Driver

Project / Study

Progress

Jeffrey Wagner

WBO support in the toolkit

Hyesu Jang

Parameter modification and refitting

Simon Boothroyd Owen Madin

Physical properties feasibility study

David Mobley

Find the worst performing parameters based on the preliminary analysis by Victoria Lim’s

See slides

Infrastructure requirements

Data resources

Notes

Property selection discussion (potentially relevant for both Parsley minor and Sage):