Table 3.

Initial conformations (obtained using TINKER’s SEARCH program) and final (i.e. minimized) energy differences of the alanine dipeptide. Raw energies and free energies are listed in parentheses. The AMOEBA energies were calculated using the original starting conformations, whose φ and Ψ angles are given. A minimization was performed with the CHARMM22 force field from each starting conformation. The resulting minimized structure was used to calculate the CHARMM22 (C22) energy and free energy. All energies and free energies are in kcal/mol

Conformation	φ	Ψ	ΔE (AMOEBA)	ΔG (AMOEBA)	ΔE (C22)	ΔG (C22)
C7eq	−83.1	76.4	0.00 (−26.97)	0.00 (24.95)	0.00 (−14.10)	0.00 (37.92)
C7ax	72.1	−53.0	2.47 (−24.50)	2.40 (27.35)	2.08 (−12.02)	2.39 (40.31)
C5	−155.1	−162.6	1.20 (−25.77)	0.24 (25.19)	1.13 (−12.97)	0.35 (38.27)
B2	−116.8	10.8	2.78 (−24.19)	1.64 (26.59)	0.00 (−14.10)	0.00 (37.92)
aP	66.1	30.2	4.41 (−22.56)	4.27 (29.22)	2.08 (−12.02)	2.39 (40.31)
aL	−168.2	−35.2	5.54 (−21.43)	5.55 (30.50)	1.13 (−12.97)	0.35 (38.27)