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 | ||||||||
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Problem Owner | ProblemDriver | Project / Study | Progress | Personal space | ||||
WBO support in the toolkit |
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Parameter modification and refitting |
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Find the worst performing parameters based on the preliminary analysis by Victoria Lim’s |
See slides |
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https://github.com/openforcefield/nistdataselection/issues/12
https://github.com/openforcefield/nistdataselection/issues/13
https://github.com/openforcefield/nistdataselection/issues/20
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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
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Idea Owner
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