TABLE I.

Relative Energies and Positions of Four Minima Found in Energy Surface of Alanine Dipeptide in Water as Represented by SCP–ISM/CHARMM Force Fields^a

	${\text{C}}_{\text{7}}^{\text{eq}}$	${\text{C}}_{\text{7}}^{\text{ax}}$	αR	αL
PAR22b	0.0 [−95,165]	3.5 [75,−85]	0.6 [−90,−75]	7.7 [60,40]
CMAP	0.0 [−162,164]	3.8 [56,−154]	1.2 [−104,0]	2.8 [63,45]

^aCalculations were carried out with version c31b1; all energies are in kcal/mol; angles (in square brackets) in degrees. Energies and angles were obtained with the software Origin; because of the grid spacing in the (φ,ψ)-plane, these values should be considered approximate.

^bThe small differences observed with respect to values reported in ref. 34 are mainly due to the pairwise energy function of the current version of the SCP–ISM introduced in ref. 8 which was used here both in the minimization and in the calculation of energies (minimization in vacuum was used in ref. 34, and a non-pairwise energy function was used in the energy calculations).