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| Code Block |
|---|
DDE big dif 563 RMSD big dif 219 TFD big dif 55 Bond big dif 5 Angle big dif 18 Dihedral big dif 229 Improper big dif 301 Overlap DDE/RMSD 36 Overlap DDE/TFD 10 Overlap RMSD/TFD 28 Overlap DDE/bond 0 Overlap DDE/angle 0 Overlap DDE/proper 43 Overlap DDE/improper 3 Overlap RMSD/bond 0 Overlap RMSD/angle 0 Overlap RMSD/proper 106 Overlap RMSD/improper 2 Overlap TFD/bond 0 Overlap TFD/angle 0 Overlap TFD/proper 22 Overlap TFD/improper 1 |
After looking into some of the large deviations for each metric, it seems like molecules with a large DDE deviation typically have nearly identical structural metrics between the old and new codes, suggesting perhaps the charges or something to do with the energy evaluation could be the cause, rather than optimizing to a different structure.
For molecules with large deviation in TFD, RMSD, or ICRMSD’s, typically other structural metrics and ddE were also off, although not always off enough to be considered “large” and appear in the overlap above. E.g. a molecule with a difference in dihedral RMSE between OG and YAMMBS has a ddE difference of ~3 kcal/mol and an RMSD difference of 0.1 A, which is lower than the 5 kcal/mol cutoff for the ddE or the 0.4 A cutoff for the RMSD to be “very different”, but still suggests we may be looking at a different structure.
However, the same is not true for the Improper RMSE, which often has identical ddE and structural metrics but only a difference in improper RMSE. This caused Lily to suggest it could be a difference in accounting, e.g. how many times the improper parameter was applied during evaluation of the RMS error.