Skip to main content
. 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 21.

Tyrosine Dipeptide, Energy of the Conformers, RMS Deviations ϕ, ψ, χ1, χ2, χ6 from the Ab Initio Data.

Conformer Ab initio a PFF OPLS-AA/Lb
1 0.00 −0.07/4.8 −0.09/4.4
2 0.34 0.81/13.4 1.13/5.7
3 0.39 0.12/7.0 0.07/9.2
4 1.67 1.88/1.8 1.73/3.2
5 2.17 1.86/2.4 1.78/5.5
6 2.64 2.61/14.8 2.30/14.9
RMS errorc — 0.27/8.9 0.39/8.1

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.