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Item | Presenter | Notes |
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| Lily | Only optgeo targets were incorrect, with multiple confs Conformers beyond first had incorrect charges Atom reordering between charges CB: Omega changed and reordering may be an issue as well; default behavior was to reorder. We have fixed this at OE and made a test DM: So Omega will reorder atoms? CB: If you don’t set the flag, then yes it will reorder. In a new version of Omega, this flag was not set anymore.
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| Simon
| Expensive part is MM optimization LP: We use optimization because e.g. protein FF, after fitting the FF would go where no data is, and we would get weird structures Solution was to adding new conformations/data and rerunning FB to fit. After about 3 cycles things worked Optimization was introduced to preempt this issue, hopefully
LP: After the parsley fit, things were a bit rushed and settings might have been baked into future fits CC: I see the same; it seems like the protein fits are affected by earlier fits SB: Where did the intial data come from for protein fits? LP: Used torsion drives and hessians CB: Energy is dominated by stiff dof, but the soft dof is important. Fitting to just energies might affect this
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