Parsley minor release(s)

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 Mar 4, 2020 (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 Mar 20, 2020 (??)

• Decide which QM data to use (going back to our existing QM datasets and improving parameters instead of expanding coverage) Target date Apr 3, 2020 . 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 Apr 15, 2020 (??)

• 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 Bayly@Jessica Maat (Deactivated)

@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