[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1.0 0.833 [ atomtypes ] ; name at.num mass charge ptype sigma epsilon Na 11 22.9900 1.0000 A 0.23100 0.45000 OS 8 15.9994 -1.0000 A 0.38600 0.12 SO 16 32.0600 2.0000 A 0.35500 1.0465 HW 1 1.0079 0.5270 A 0.00000 0.00000 OW 8 15.9994 0.0000 A 0.31650 0.77323 MW 0 0.0000 -1.0540 D 0.00000 0.00000 [ moleculetype ] ; molname nrexcl SOL 2 [ atoms ] ; id at-type res-nr res-name at-name cg-nr charge mass 1 OW 1 SOL OW1 1 0.000 15.9994 2 HW 1 SOL HW1 1 0.527 1.0079 3 HW 1 SOL HW2 1 0.527 1.0079 4 MW 1 SOL MW1 1 -1.054 0.0000 [ settles ] ; i funct doh dhh 1 1 0.09572 0.15139 [ virtual_sites3 ] ; Vsite from funct a b 4 1 2 3 1 0.089608 0.089608 [ exclusions ] 1 2 3 4 2 1 3 4 3 1 2 4 4 1 2 3 [ moleculetype ] ; molname nrexcl Na 1 [ atoms ] ; id at-type res-nr res-name at-name cg-nr charge mass 1 Na 1 Na Na1 1 1.000 22.9900 [moleculetype] ; name nrexcl SO4 1 [ atoms ] ; id at-type res-nr res-name at-name cg-nr charge mass 1 OS 1 SO4 O1 1 -1.000 15.9994 2 OS 1 SO4 O2 1 -1.000 15.9994 3 OS 1 SO4 O3 1 -1.000 15.9994 4 OS 1 SO4 O4 1 -1.000 15.9994 5 SO 1 SO4 S1 1 2.000 32.0600 [ bonds ] ; ai aj funct c0 c1 1 5 1 0.1520 3.7656e4 2 5 1 0.1520 3.7656e4 3 5 1 0.1520 3.7656e4 4 5 1 0.1520 3.7656e4 [ angles ] ; ai aj ak funct angle fc 1 5 2 1 109.5 520 1 5 3 1 109.5 520 1 5 4 1 109.5 520 2 5 3 1 109.5 520 2 5 4 1 109.5 520 3 5 4 1 109.5 520 [exclusions] 1 2 3 4 5 2 1 3 4 5 3 1 2 4 5 4 1 2 3 5 5 1 2 3 4 [ System ] Na2-SO4 solution [ Molecules ] SO4 6 Na 12 SOL 800