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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