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. Author manuscript; available in PMC: 2015 Jun 26.
Published in final edited form as: Chemphyschem. 2005 Sep 5;6(9):1853–1865. doi: 10.1002/cphc.200400602

Table 9.

Torsion angles [°] in conformers of alanine dipeptide.

GHO-B3LYP/6–31G(d)[a] B3LYP/6–31G(d) CHARMM
Conf.[b] φ ψ φ ψ φ ψ
C5 −150.6 167.1 −157.4 161.2 −151.1 169.9
C7eq −78.7 75.0 −83.2 76.5 −81.0 70.6
C7ax 70.2 −67.3 73.4 −57.4 69.4 −67.5
β2 C7eq C7eq −131.1 23.4 C7eq C7eq
αL C7ax C7ax 70.0 27.0 C7ax C7ax
α′ −153.8 −67.9 −163.8 −41.9 C5 C5
[a]

With scaling.

[b]

Starting conformation for the optimization. If the calculation converges to this conformation, φ and ψ are given. If the calculation converges to a different conformation, that conformation is given.