. Author manuscript; available in PMC: 2008 Oct 27.

Published in final edited form as: J Chem Theory Comput. 2007;3(6):1878–1889. doi: 10.1021/ct700146x

Table 6.

Relative energies (in kcal/mol) and conformations (in degree) of the alanine dipeptide C7_eq, C7_ax, C5 minima from ab initio (MP2/TZVP//HF/6-31G(p,d)) and force field calculations

	C7_eq	C7_ax	C5
QM	0	2.05	1.47
PIPF	0	1.97	1.53
Conformations (φ, ψ)
QM	−86, 78	75, −54	−156, 160
PIPF	−79, 77	69, −73	−152, 156