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. Author manuscript; available in PMC: 2010 Mar 2.
Published in final edited form as: SIAM J Sci Comput. 2010 Jan 20;31(6):4524–4552. doi: 10.1137/090746173

Table 5.1.

Comparison of the electrostatic solvation energy Gpol (kcal/mol) and computation time (second) of the fast summation method (A) and the trivial summation method (B). M is the number of atoms. Ne is the number of patches, N is the number of integration points. n, σ, and m are parameters in the fast summation method. ε is the relative percentage error (GpolAGpolB)/GpolB.

Protein ID 1CGI_l 1BGX 1DE4 1N2C
M 852 19,647 26,003 39,946
Ne 29,108 112,636 105,288 83,528
N 116,432 450,544 421,152 334,112
n 100 100 100 100
σ 2 2 2 2
m 4 4 4 4
A Gpol −1380.988 −19734.848 −25754.552 −41408.959
timing 86 358 863 631
B Gpol −1343.150 −19297.528 −25388.455 −40675.383
timing 49 4327 5368 9925
ε 2.8% 2.3% 1.4% 1.8%