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85 lines (73 loc) · 2.42 KB
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[ 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