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Top: correlation of reaction field energies by PBSA and Delphi for the 579 biomolecules in the Amber training set. The Pearson correlation coefficient is 1.0000 and the linear regression slope is 0.9991 (with zero offset). Bottom: absolute differences (DΔG) between calculated reaction field energies by two programs versus calculated reaction field energies by Delphi. Here both PBSA and Delphi uses the NHA method for the dielectric constant assignment on the molecular surface.
