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. Author manuscript; available in PMC: 2014 Mar 24.
Published in final edited form as: J Comput Chem. 2002 Dec;23(16):1515–1531. doi: 10.1002/jcc.10125

Table 14.

Leucine Dipeptide, Energy of the Conformers, RMS Deviations in ϕ, ψ, χ1, χ2 from the Ab Initio Data.

Conformer Ab initio a PFF OPLS-AA/L 1b OPLS-AA/L 3b
1 0.00 −0.45/3.0 0.41/2.5 0.53/2.5
2 0.81 1.25/4.1 0.15/10.8 0.25/10.5
3 0.77 0.65/5.0 0.38/6.2 0.14/6.0
4 1.23 1.03/3.6 1.33/5.1 1.32/4.1
5 1.28 1.05/7.1 1.00/3.4 1.23/2.7
6 2.01 2.02/4.8 2.05/4.6 1.83/4.5
7 2.91 2.59/7.4 3.16/8.8 2.95/8.8
8 3.27 3.42/5.1 3.60/2.5 3.70/1.4
9 3.63 4.32/4.3 3.80/5.6 3.93/5.6
RMS errorc — 0.35/5.1 0.34/6.1 0.38/5.9

Energies in kcal/mol, angles in degrees.

a

LMP2 co-pVTZ(-f)//HF6-31G**, ref. 1.

b

Ref. 1.

c

Positions of the minima shifted unifonnly to achieve the lowest RMS deviation from the ab initio results.