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. Author manuscript; available in PMC: 2013 Sep 26.
Published in final edited form as: J Am Chem Soc. 2012 Sep 17;134(38):15970–15978. doi: 10.1021/ja306803v

Figure 4.

Figure 4

Torsional parameters for methylated ammoniums. Lines = QM potential-energy plots. Symbols = AMOEBA energies for the corresponding conformations. C-N-CH torsion in dimethylammonium, RMSD = 0.07 kcal/mol; (blue line, triangle): CCNC torsion in dimethylammonium, RMSD = 0.13 kcal/mol; (green line, star): CCNC torsion in trimethylammonium, RMSD = 0.39 kcal/mol; (red line, square): CCNC in tetramethylammonium, RMSD = 0.40 kcal/mol (pink line, circle).