;[ defaults ] ;nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ ; 1 2 yes 1.0000 1.0000 ;[ atomtypes ] ; name mass charge ptype sigma epsilon ; HW 1.0000 2.3650 A 0.00000E+00 0.00000E+00 ; SO 0.0000 2.0000 S 0.00000 0.000000000 ; OO 16.0000 -0.4166 A 0.3050000 0.617140 [ moleculetype ] ; molname nrexcl H3O 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 OO 1 H3O OW 1 -2.4166 16.000 2 HW 1 H3O HW1 1 0.4722 1.000 3 HW 1 H3O HW2 1 0.4722 1.000 4 HW 1 H3O HW3 1 0.4722 1.000 5 SO 1 H3O SO 1 2.0000 0.000 ;[ bonds ] ; i j funct length force.c. ; 1 5 1 0.000 567083.3 [ constraints ] 1 2 1 0.098 ; 345000 1 3 1 0.098 ; 345000 1 4 1 0.098 ; 345000 2 3 1 0.1619 ; 345000 2 4 1 0.1619 ; 345000 3 4 1 0.1619 ; 345000 [ polarization ] ; ai aj funct alfa 1 5 1 0.000970 [ exclusions ] 1 2 3 4 5 2 1 3 4 5 3 2 1 4 5 4 2 3 1 5 5 2 3 4 1