Objectives | Team |
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Prepare an improved FF before the in-person meeting in May based on the proposals below. | Project leader: David Mobley |
| 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 | |||
---|---|---|---|
Problem Owner | Problem | Progress | Personal space |
WBO support in the toolkit | IN PROGRESS | ||
Parameter modification and refitting | IN PROGRESS | ||
Physical properties feasibility study | IN PROGRESS | ||
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
https://github.com/openforcefield/nistdataselection/issues/13
https://github.com/openforcefield/nistdataselection/issues/20
Idea Bucket | |
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This is the space to collect scientific questions, ideas, solution proposals, etc for future work in chemical perception space | |
Idea Owner | Idea |