[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 [ atomtypes ] ; mass sigma epsilon H 1. 0.000 A 2.4200000e-01 1.2600e-01 C 12. 0.00 A 3.350000e-01 2.9400e-01 [ moleculetype ] ; name nrexcl SOL 5 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 C 1 SOL C 1 -0.115 12 2 H 1 SOL H 1 0.115 1.00787 3 C 1 SOL C 2 -0.115 12 4 H 1 SOL H 2 0.115 1.00787 5 C 1 SOL C 3 -0.115 12 6 H 1 SOL H 3 0.115 1.00787 7 C 1 SOL C 4 -0.115 12 8 H 1 SOL H 4 0.115 1.00787 9 C 1 SOL C 5 -0.115 12 10 H 1 SOL H 5 0.115 1.00787 11 C 1 SOL C 6 -0.115 12 12 H 1 SOL H 6 0.115 1.00787 [ bonds ] ; ai aj funct c0 c1 1 2 1 0.108 4.184000e+05 3 4 1 0.108 4.184000e+05 5 6 1 0.108 4.184000e+05 7 8 1 0.108 4.184000e+05 9 10 1 0.108 4.184000e+05 11 12 1 0.108 4.184000e+05 [ constraints ] ; ai aj funct c0 1 3 1 0.139 3 5 1 0.139 5 7 1 0.139 7 9 1 0.139 9 11 1 0.139 11 1 1 0.139 [ angles ] ; ai aj ak funct c0 c1 2 1 3 1 120 4.1880000e+02 2 1 11 1 120 4.1880000e+02 11 1 3 1 120 3.7660000e+02 4 3 1 1 120 4.1880000e+02 4 3 5 1 120 4.1880000e+02 1 3 5 1 120 3.7660000e+02 6 5 3 1 120 4.1880000e+02 6 5 7 1 120 4.1880000e+02 3 5 7 1 120 3.7660000e+02 5 7 8 1 120 4.1880000e+02 8 7 9 1 120 4.1880000e+02 5 7 9 1 120 3.7660000e+02 7 9 10 1 120 4.1880000e+02 10 9 11 1 120 4.1880000e+02 7 9 11 1 120 3.7660000e+02 9 11 12 1 120 4.1880000e+02 12 11 1 1 120 4.1880000e+02 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 1 3 11 2 2 0.00000 1.674000e+02 0 0 3 5 1 4 2 0.00000 1.674000e+02 0 0 5 7 3 6 2 0.00000 1.674000e+02 0 0 7 9 5 8 2 0.00000 1.674000e+02 0 0 9 11 7 10 2 0.00000 1.674000e+02 0 0 11 1 9 12 2 0.00000 1.674000e+02 0 0 11 1 3 5 2 0.00000 1.674000e+02 0 0 1 3 5 7 2 0.00000 1.674000e+02 0 0 3 5 7 9 2 0.00000 1.674000e+02 0 0 5 7 9 11 2 0.00000 1.674000e+02 0 0 7 9 11 1 2 0.00000 1.674000e+02 0 0 9 11 1 3 2 0.00000 1.674000e+02 0 0 1 3 5 7 1 180.00000 1.2964200e+01 2 3 5 7 9 1 180.00000 1.2964200e+01 2 5 7 9 11 1 180.00000 1.2964200e+01 2 2 1 3 4 1 180.00000 1.0455000e+01 2 2 1 11 12 1 180.00000 1.0455000e+01 2 4 3 5 6 1 180.00000 1.0455000e+01 2 6 5 7 8 1 180.00000 1.0455000e+01 2 8 7 9 10 1 180.00000 1.0455000e+01 2 10 9 11 12 1 180.00000 1.0455000e+01 2