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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 10.

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

Conformer Ab initio a PFF OPLS-AA/Lb
1 0.00 −0.29/7.0 0.15/6.2
2 1.72 1.96/2.2 1.82/3.7
3 2.26 2.43/6.2 2.79/6.7
4 3.18 2.83/3.5 2.84/6.9
5 4.79 5.03/3.5 4.36/4.9
RMS errorc — 0.27/4.8 0.35/5.8

Energies in kcal/mol, angles in degrees.

a

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

b

Ref. 1.

c

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