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so4.itp
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34 lines (30 loc) · 1.05 KB
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[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