Toward Structure Prediction for Short Peptides Using the Improved SAAP Force Field Parameters

Table 2

Relative energies of structures A–C determined by ab initio calculation at the HF/IEFPCM/6-31+G(d,p) level in water.

Structures	SCF energy; (a.u.)	Relative energy (kcal/mol)
A	−3800.42798	5.52
A^′	−3800.43678	0.00
B	−3800.39878	23.85
C	−3800.43002	4.42