;[ defaults ] ;;nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ ; 1 2 yes 0.5 0.833333 ; ;[ atomtypes ] ;; name mass charge ptype sigma epsilon ; Br 79.904 -1.0000 A 0.47004 0.4184 ; Cl 35.453 -1.0000 A 0.43200 0.4184 ; F 19.0000 -1.0000 A 0.31324 0.8368 ; I 126.9000 -1.0000 A 0.51494 0.4184 ; S 0.0000 -2.0000 S 0.00000 0.0000 [ moleculetype] ; name nrexcl MI 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 I 1 MI I 1 3.0000 2 S 1 MI S 1 -4.0000 [ polarization ] ; ai aj funct alfa 1 2 1 0.004690 [ moleculetype] ; name nrexcl MBr 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 Br 1 MBr Br 1 2.0000 2 S 1 MBr S 1 -3.0000 [ polarization ] ; ai aj funct alfa 1 2 1 0.002880 [ moleculetype] ; name nrexcl MCl 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 Cl 1 MCl Cl 1 2.0000 2 S 1 MCl S 1 -3.0000 [ polarization ] ; ai aj funct alfa 1 2 1 0.001910 [ moleculetype] ; name nrexcl MF 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 F 1 MF F 1 1.0000 2 S 1 MF S 1 -2.0000 [ polarization ] ; ai aj funct alfa 1 2 1 0.000320