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

 

 

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 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):