[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1.0 1.0 [atomtypes] ;name mass charge ptype sigma epsilon Li 6.94100 0.850 A 0.14397000 0.43508986 Na 22.9898 0.850 A 0.22173668 1.47235577 K 39.0983 0.850 A 0.23014000 1.98574000 Rb 85.4678 0.850 A 0.29949800 1.86231400 Cs 132.90545 0.850 A 0.35210130 0.37595960 Mg 24.305 1.700 A 0.11629000 3.65190000 Ca 40.078 1.700 A 0.26656000 0.50720000 Ba 137.34 1.700 A 0.32656000 0.40500000 Sr 87.62 1.700 A 0.30500000 0.45500000 F 18.998403 -0.850 A 0.37898200 0.03096370 Cl 35.4530 -0.850 A 0.46990563 0.07692308 Br 79.904 -0.850 A 0.48252500 0.11279500 I 126.90447 -0.850 A 0.50497500 0.17901000 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 N1 14.0067 0.6749 A 0.31500000 0.71100000 ON 15.9994 -0.5083 A 0.28600000 0.87800000 HNH4 4.50794 0.2970 A 0.00000000 0.00000000 NNH4 0 -0.3380 D 0.32500000 0.71100000 [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 Rb OWT4 1 0.35435000 0.10000000 Rb Cl 1 0.39964200 0.34064100 Cs OWT4 1 0.36629000 0.10000000 Cs Cl 1 0.43185400 0.16155580 Br OWT4 1 0.41985000 0.10000000 Li Br 1 0.26145000 0.19937800 Na Br 1 0.33850000 0.35677000 K Br 1 0.37987900 0.42594000 Rb Br 1 0.39172500 0.45832300 Cs Br 1 0.43340800 0.19563200 Mg Br 1 0.26551900 0.64180700 Ca Br 1 0.36705200 0.23918500 I OWT4 1 0.43495000 0.10000000 Li I 1 0.32047000 0.27349800 Na I 1 0.36465800 0.51338700 K I 1 0.40055000 0.53659000 Rb I 1 0.41028800 0.51964600 Cs I 1 0.44379000 0.24645200 Mg I 1 0.28270700 0.80853400 Ca I 1 0.39418100 0.30132000 F OWT4 1 0.37745000 0.10000000 Li F 1 0.28454000 0.11026550 K F 1 0.34625000 0.22316700 Rb F 1 0.35725000 0.21612020 Cs F 1 0.39455000 0.09710500 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 Rb OSO4 1 0.34000000 1.25080012 ON OWT4 1 0.32300000 0.82484070 ON Li 1 0.33000000 0.61806868 ON Na 1 0.30000000 1.13698213 ON K 1 0.33000000 1.32040800 ON Rb 1 0.32000000 1.27871500 ON Cs 1 0.34000000 0.57453680 ON Mg 1 0.34000000 1.79063300 ON Ca 1 0.27628000 0.66732400 NNH4 OWT4 1 0.30544500 0.74226635 NNH4 F 1 0.35400000 0.14837517 NNH4 N1 1 0.39000000 0.71100000 NNH4 OSO4 1 0.33000000 0.77161609 Sr OWT4 1 0.26800000 4.50000000 Sr Cl 1 0.33000000 0.80000000 Sr Br 1 0.35800000 0.60000000 Sr I 1 0.36000000 0.40000000 Ba Cl 1 0.38000000 0.50000000 Ba I 1 0.42000000 0.30000000 Ba Br 1 0.39000000 0.40000000 Ba OWT4 1 0.29680000 3.40000000 [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 NO3 1 [atoms] ; nr type resnr residu atom cgnr charge 1 N1 1 NO3 N1 1 0.6749 14.0067 2 ON 1 NO3 ON2 1 -0.5083 15.9994 3 ON 1 NO3 ON3 1 -0.5083 15.9994 4 ON 1 NO3 ON4 1 -0.5083 15.9994 [constraints] ;i j funct doh dhh 1 2 1 0.126 1 3 1 0.126 1 4 1 0.126 2 3 1 0.218 2 4 1 0.218 3 4 1 0.218 [exclusions] 1 2 3 4 2 1 3 4 3 1 2 4 4 1 2 3 ; The hydronium geometry is defined as follows: ; ; O ; ; ; N ; ; O O ; ;The angle O-N-O is 120.0 degrees [moleculetype] ; name nrexcl NH4 1 [atoms] ; nr type resnr residu atom cgnr charge 1 HNH4 1 NH4 HN1 1 0.2970 4.500794 2 HNH4 1 NH4 HN2 1 0.2970 4.500794 3 HNH4 1 NH4 HN3 1 0.2970 4.500794 4 HNH4 1 NH4 HN4 1 0.2970 4.500794 5 NNH4 1 NH4 NN5 1 -0.3380 0.0000 [constraints] ;i j funct dist ; dist_NX=0.1010; dist_XX=2*sqrt(2/3)*dist_NX 1 2 1 0.164932309 1 3 1 0.164932309 1 4 1 0.164932309 2 3 1 0.164932309 2 4 1 0.164932309 3 4 1 0.164932309 [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 ; The hydronium geometry is defined as follows: ; ; H ; ; ; N ; \ ; H H H ; ;The angle H-N-H is 109.50 degrees [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 ] ; molname nrexcl Ba 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 Ba 1 Ba Ba 1 1.7 137.34 [ moleculetype ] ; molname nrexcl Sr 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 Sr 1 Sr Sr 1 1.7 87.62 [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 Rb 1 [atoms] ; nr type resnr residu atom cgnr charge 1 Rb 1 Rb Rb 1 0.8500 85.4678 [moleculetype] ; name nrexcl Cs 1 [atoms] ; nr type resnr residu atom cgnr charge 1 Cs 1 Cs Cs 1 0.8500 132.90545 [moleculetype] ; name nrexcl F 1 [atoms] ; nr type resnr residu atom cgnr charge 1 F 1 F F 1 -0.8500 18.998403 [moleculetype] ; name nrexcl Br 1 [atoms] ; nr type resnr residu atom cgnr charge 1 Br 1 Br Br 1 -0.8500 79.904 [moleculetype] ; name nrexcl I 1 [atoms] ; nr type resnr residu atom cgnr charge 1 I 1 I I 1 -0.8500 126.90447 [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 10 Cl 10