Table 5. Gramicidin: ^a in kcal/mol and Average Backbone RMSD in Å between the Surrogate LM and Their Reoptimized Counterparts at B3LYP/6-31G(d,p).

Surrogate	MAE	Av bb-RMSD	NLMb
AMOEBA	4.3 ± 3.3	0.29 ± 0.11	48
GAFF	17.9 ± 2.0	0.25 ± 0.05	28

^aAs defined in Table 2.

^bN_LM is the number of LM reoptimized within 5 kcal/mol from the putative GM, separated at least by 10^–4 kcal/mol and 0.75 heavy-atom RMSD.