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. Author manuscript; available in PMC: 2010 Apr 19.
Published in final edited form as: J Comput Aided Mol Des. 2008 Aug 5;22(10):727–736. doi: 10.1007/s10822-008-9231-6

Table 1. Optimal clustering parameters for ethane, benzene, methanol, acetate, and methylammonium (ranges examined are shown in parentheses).

Variables Ethane Benzene Methanol Acetate Methylammonium
J 25
(15-25)		 25
(15-25)		 17
(6-17)		 15
(10-20)		 25
(15-30)
Kmin 5
(2-6)		 4
(3-6)		 2
(1-6)		 7
(3-8)		 5
(3-6)
Rmax (Å) 1.6 Å
(0.75-1.75)		 1.1
(0.75-1.75)		 1.4
(0.5-1. 5)		 2.25
(0.75-2.5)		 1.25
(0.75-1.5)