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RMS Differences in relative energies between MM and QM potential energy surfaces. RMS Differences were calculated for relative energies less than 12.0 kcal/mol above the global minimum for the three 1D or 2D surfaces. Higher-energy cutoffs of 20.0 kcal/mol for Arg and Lys or 25.0 kcal/mol for Asp, Glu and Hsp were used for the charged amino acids.
