Table 3.

(a) Net force (kcal/mol/Å), (b) root-mean squared error in the force and (c) solvation free energy (kcal/mol) for single point 3D-RISM-KH calculations of alanine-dipeptide.

Tolerance	Grid Spacing
	0.5 Å	0.25 Å	0.125 Å	0.0625 Å
(a) Net Force
10−2	3.2	2.4	2.7	3.3
10−3	1.6	0.35	0.093	0.30
10−4	1.5	0.36	0.061	0.044
10−5	1.5	0.37	0.041	0.0047
10−6	1.5	0.37	0.042	0.0016
(b) Force RMS Error
10−2	7.1 × 10+0	6.3 × 10+0	6.3 × 10+0	8.3 × 10+0
10−3	3.4 × 10−1	1.0 × 10−1	1.2 × 10−1	6.2 × 10−2
10−4	1.8 × 10−1	7.5 × 10−3	7.6 × 10−4	8.7 × 10−4
10−5	1.8 × 10−1	7.4 × 10−3	5.1 × 10−5	9.2 × 10−6
10−6	1.8 × 10−1	7.6 × 10−3	5.0 × 10−5	-
(c) Solvation Free Energy
10−2	7.5794	7.3873	7.4024	8.4253
10−3	14.5614	14.4441	14.4574	14.3924
10−4	14.6366	14.5097	14.5090	14.5092
10−5	14.6382	14.5123	14.5121	14.5117
10−6	14.6382	14.5125	14.5120	14.5116