Driver | Lily Wang |
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Approver | Lily Wang , … |
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Contributors | Lily Wang , Simon Boothroyd , Joshua Horton |
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Other stakeholders | David Mobley Michael Gilson Michael Shirts Daniel Cole |
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Objective | A force field with a set of general virtual sites |
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Time frame | Q1 2025 |
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Key outcomes | |
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Key metrics | Improved agreement to QM ESPs Improved performance on dimer energy benchmarks (DES370K) Equivalent or improved performance on condensed-phase properties (NIST) Improved performance on SFEs (FreeSolv and MNSol) Equivalent or improved performance on valence benchmarks
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Status | | Status |
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| colour | Yellow |
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| title | In progress |
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GitHub repo | | Github link macro |
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| link | https://github.com/lilyminium/virtual-site-initial-fit |
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Slack channel | |
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Designated meeting | FF Fitting (Wednesdays 1pm PT) |
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Released force field | |
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Publication | |
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