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Stage | Milestone/Benchmark | Contributors | Deadline | Status | ||||||
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Train virtual sites and BCCs to existing HF/6-31G* data | Re-fit 2.1.0 BCCs and virtual sites to ESP data, with bugs fixed | Oct 2023 |
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Re-fit valence and vdW parameters to condensed phase properties | Re-fit FF terms for vsites-candidate, existing vdW sites | Nov 2023 |
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Re-fit FF terms for vsites-candidate, with N split into two following findings in Approach I | Nov 2023 |
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Benchmark | Improved or equivalent performance for molecules with virtual sites added (Cl, Br, pyridines) on training data | Nov 2023 |
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