Table 2 Comparison of GDMIN and optGM parameterization of SQE with HBO atomic types
From: Correction to: Optimized SQE atomic charges for peptides accessible via a web application
DTP_small | \(\mathrm {R}^{\mathrm{2}}\) | \(\mathrm {RMSD}\) | \(\mathrm {RMSD}_{\mathrm {at}}\) | Param. time [h:m:s] |
|---|---|---|---|---|
GDMIN | 0.9941 | 0.0256 | 0.0599 | 19:47:22 |
optGM | 0.9945 | 0.0249 | 0.0399 | 0:40:07 |
CCD_gen | \(\mathrm {R}^{\mathrm{2}}\) | \(\mathrm {RMSD}\) | \(\mathrm {RMSD}_{\mathrm{at}}\) | Param. time [h:m:s] |
|---|---|---|---|---|
GDMIN | 0.9934 | 0.0334 | 0.0884 | 40:03:11 |
optGM | 0.9950 | 0.0292 | 0.0406 | 10:27:05 |
PUB_pept | \(\mathrm {R}^{\mathrm{2}}\) | \(\mathrm {RMSD}\) | \(\mathrm {RMSD}_{\mathrm{at}}\) | Param. time [h:m:s] |
|---|---|---|---|---|
GDMIN | 0.9875 | 0.0519 | 0.0756 | 18:37:16 |
optGM | 0.9875 | 0.0518 | 0.0746 | 0:04:58 |