[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1.0 1.0 [atomtypes] ;name mass charge ptype sigma epsilon Na 22.9898 0.850 A 0.22173668 1.47235577 Mg 24.305 1.700 A 0.11629000 3.65190000 Ca 40.078 1.700 A 0.26656000 0.50720000 K 39.0983 0.850 A 0.23014000 1.98574000 Li 6.94100 0.850 A 0.14397000 0.43508986 Cl 35.4530 -0.850 A 0.46990563 0.07692308 OSO4 24.01565 -0.650 A 0.36500000 0.83740000 SSO4 0 0.900 D 0.35500000 1.04670000 IW 0 0.000 D 0.00000000 0.00000000 OWT4 15.9994 0.000 A 0.31589000 0.77490765 HW 1.00794 0.000 A 0.00000000 0.00000000 [nonbond_params] ;i j func sigma epsilon Cl OWT4 1 0.42386698 0.06198347 Na OWT4 1 0.26083754 0.79338830 Na Cl 1 0.30051231 1.43889423 Mg OWT4 1 0.18100000 12.0000000 Mg Cl 1 0.30000000 3.00000000 Ca OWT4 1 0.24000000 7.25000000 Ca Cl 1 0.31500000 1.00000000 K OWT4 1 0.28904000 1.40043000 K Cl 1 0.33970000 1.40000000 Li OWT4 1 0.21200000 0.70065003 Li Cl 1 0.27000000 1.28294385 OSO4 OWT4 1 0.34044500 0.62900000 Mg OSO4 1 0.24064500 2.74874271 K OSO4 1 0.32000000 1.28951878 Li OSO4 1 0.28448500 0.80360935 [moleculetype] ; name nrexcl water 1 [atoms] ; nr type resnr residu atom cgnr charge 1 OWT4 1 water OW1 1 0 15.9994 2 HW 1 water HW2 1 0.5564 1.00794 3 HW 1 water HW3 1 0.5564 1.00794 4 IW 1 water MW4 1 -1.1128 0.0 [constraints] ;i j funct doh dhh 1 2 1 0.09572 1 3 1 0.09572 2 3 1 0.15139 [exclusions] 1 2 3 4 2 1 3 4 3 1 2 4 4 1 2 3 ; The position of the dummy is computed as follows: ; ; O ; ; D ; ; H H ; ; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] ; 0.015 nm / [ cos (52.26 deg) * 0.09572 nm ] ; Dummy pos x4 = x1 + a*(x2-x1) + b*(x3-x1) [dummies3] ; Dummy from funct a b 4 1 2 3 1 0.13193828 0.13193828 [moleculetype] ; name nrexcl Na 1 [atoms] ; nr type resnr residu atom cgnr charge 1 Na 1 Na Na 1 0.8500 22.9898 [moleculetype] ; name nrexcl Cl 1 [atoms] ; nr type resnr residu atom cgnr charge 1 Cl 1 Cl Cl 1 -0.8500 35.453 [ moleculetype ] ; molname nrexcl Mg 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 Mg 1 Mg Mg 1 1.7 24.3050 [ moleculetype ] ; molname nrexcl Ca 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 Ca 1 Ca Ca 1 1.7 40.078 [moleculetype] ; name nrexcl K 1 [atoms] ; nr type resnr residu atom cgnr charge 1 K 1 K K 1 0.8500 39.0983 [moleculetype] ; name nrexcl Li 1 [atoms] ; nr type resnr residu atom cgnr charge 1 Li 1 Li Li 1 0.8500 6.94100 [moleculetype] ; name nrexcl SO4 1 [atoms] ;nr type resnr residu atom cgnr charge 1 OSO4 1 SO4 O1 1 -0.65 24.01565 2 OSO4 1 SO4 O2 1 -0.65 24.01565 3 OSO4 1 SO4 O3 1 -0.65 24.01565 4 OSO4 1 SO4 O4 1 -0.65 24.01565 5 SSO4 1 SO4 S5 1 0.9 0.0 [constraints] ;i j funct dist ; dist_OX=0.149; dist_XX=2*sqrt(2/3)*dist_OX 1 2 1 0.243316 1 3 1 0.243316 1 4 1 0.243316 2 3 1 0.243316 2 4 1 0.243316 3 4 1 0.243316 [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 [ virtual_sitesn ] ; Site funct from 5 1 1 2 3 4 [system] water_sal [molecules] water 555 Na 1 Cl 1 Mg 1 Ca 1 K 1 Li 1 SO4 1