. 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 22.

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

Conformer	Ab initio ^a	PFF	OPLS-AA/L, Ver. 1^b	OPLS-AA/L, Ver. 2^b
1	5.40	6.41	5.63	7.74
2	0.00	−0.84	−0.08	2.43
3	3.72	3.54	3.57	3.80
RMS error^c	—	0.77	0.16	1.95

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.