. Author manuscript; available in PMC: 2011 Jan 7.

Published in final edited form as: J Chem Theory Comput. 2010 Jan 7;6(2):405–411. doi: 10.1021/ct9006635

Table 2.

The converged total energies (a.u.) (at the HF/6-31G* level) using two different subsetting schemes: residue-based with buffer of 5Å and atom-based with a buffer of 7Å. (MUD: mean unsigned deviation)

System	Residue-centric Core Region	Atom-centric Core Region	Deviation (kcal mol⁻¹)
Gly₁₀	−2314.783296	−2314.783272	−0.015
Gly₂₀	−4382.595749	−4382.595726	−0.014
Gly₃₀	−6450.407962	−6450.407938	−0.015
Gly₄₀	−8518.221662	−8518.221679	0.011
α-(Ala)₂₀	−5164.086850	−5164.086911	0.038
α-(Ala)₃₀	−7622.660188	−7622.660373	0.116
α-(Ala)₄₀	−10081.238571	−10081.238839	0.168
MUD			0.054