. 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 24.

Lysine Dipeptide, Energies of the Restrained Conformers Compared with the Ab Initio Data, kcal/mol.

Conformer	Ab initio ^a	PFF	OPLS-AA/L^b
1	17.16	17.65	16.87
2	21.45	20.68	20.08
3	16.70	16.10	17.48
4	0.00	0.38	1.39
5	15.21	16.01	15.05
6	13.25	12.92	12.90
RMS error^c	—	0.59	0.88

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

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