Parsley minor release(s)

Objectives	Team

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 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)

Ongoing Work

Ongoing Work
Driver	Project / Study	Progress
@Jeffrey Wagner	WBO support in the toolkit	IN progress
@Hyesu Jang	Parameter modification and refitting	In progress
@Simon Boothroyd @Owen Madin	Physical properties feasibility study	In progress
@David Mobley	Find the worst performing parameters based on the preliminary analysis by Victoria Lim’s	IN ProGRESS See slides

Infrastructure requirements

WBO torsion interpolation by early March led by @Jeffrey Wagner
Automated benchmarking infrastructure led by @John Chodera with help from @Daniel Smith (Deactivated) (Matt Thompson could contribute)

Data resources

Data used for this refit will initially rely on the old datasets used for fitting of Parsley 1.0.0
Except that @Hyesu Jang , @Jessica Maat (Deactivated) and @David Mobley will select (and run if necessary) datasets to ensure better coverage of sparsely covered parameters, for our refits prior to the May (2020) meeting. Algorithm for this is planned as discussed here: https://openforcefield.atlassian.net/l/c/wHiQgmWR

Notes

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

https://github.com/openforcefield/nistdataselection/issues/12

Objectives

Team

Objectives

Team

Ongoing Work

Ongoing Work

Driver

Project / Study

Progress

Infrastructure requirements

Data resources

Notes