Interaction energies (LDA) | Slides will be uploaded LW: which backend did you use to assign charges? CBy: So this dataset includes mixed dimers at a variety of distances? LDA: yes, and this dataset includes MD snapshots so there’s a variety of conformers CBy: with neutral dimers, if there’s a lone pair involved (e.g. pyridine) and you had it in a dimer with a donor (e.g. water, pyrrole), you could look at it in the plane with the lone pair (which should be favourable), or out of the plane, where pt charges would overstabilize it but vsites would show improvement there LDA: I’ll look whether there are suitable conformations CBy: a surrogate would be the interaction energy itself for such dimers. This work could be quite valuable for motivating virtual sites, which might improve accuracy. Could also be valuable for validating or parameterizing vdW interactions and polarizability efforts LDA: as soon as a virtual site model is available it could be used in the workflow
PB: Did you also try with the double-exp FF?
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