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floppier_improper.top
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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 3 yes 0.5 0.5
[ atomtypes ]
CA CA 12.0110 0.000 A 3.55000E-01 2.92880E-01
HC HC 1.0080 0.000 A 2.42000E-01 1.25520E-01
[ moleculetype ]
; Name nrexcl
BEZE 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 HC 1 BEZE H12 1 0.126 1.0080
2 CA 1 BEZE C6 2 -0.126 12.0110
3 CA 1 BEZE C4 3 -0.126 12.0110
4 HC 1 BEZE H10 4 0.126 1.0080
5 CA 1 BEZE C2 5 -0.126 12.0110
6 HC 1 BEZE H8 6 0.126 1.0080
7 CA 1 BEZE C1 7 -0.126 12.0110
8 HC 1 BEZE H7 8 0.126 1.0080
9 CA 1 BEZE C3 9 -0.126 12.0110
10 HC 1 BEZE H9 10 0.126 1.0080
11 CA 1 BEZE C5 11 -0.126 12.0110
12 HC 1 BEZE H11 12 0.126 1.0080
; total charge of the molecule: 0.000
[ bonds ]
; ai aj funct c0 c1
1 2 2 0.1090 1.2300e+07
2 3 2 0.1390 8.6600e+06
2 11 2 0.1390 8.6600e+06
3 4 2 0.1090 1.2300e+07
3 5 2 0.1390 8.6600e+06
5 6 2 0.1090 1.2300e+07
5 7 2 0.1390 8.6600e+06
7 8 2 0.1090 1.2300e+07
7 9 2 0.1390 8.6600e+06
9 10 2 0.1090 1.2300e+07
9 11 2 0.1390 8.6600e+06
11 12 2 0.1090 1.2300e+07
[ pairs ]
; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp
1 4 1
1 5 1
1 9 1
1 12 1
2 6 1
2 10 1
3 8 1
3 12 1
4 6 1
4 7 1
4 11 1
5 10 1
6 8 1
6 9 1
7 12 1
8 10 1
8 11 1
10 12 1
[ angles ]
; ai aj ak funct angle fc
1 2 3 2 120.00 505.00
1 2 11 2 120.00 505.00
3 2 11 2 120.00 560.00
2 3 4 2 120.00 505.00
2 3 5 2 120.00 560.00
4 3 5 2 120.00 505.00
3 5 6 2 120.00 505.00
3 5 7 2 120.00 560.00
6 5 7 2 120.00 505.00
5 7 8 2 120.00 505.00
5 7 9 2 120.00 560.00
8 7 9 2 120.00 505.00
7 9 10 2 120.00 505.00
7 9 11 2 120.00 560.00
10 9 11 2 120.00 505.00
2 11 9 2 120.00 560.00
2 11 12 2 120.00 505.00
9 11 12 2 120.00 505.00
[ dihedrals ]
; GROMOS improper dihedrals
; ai aj ak al funct angle fc
7 5 8 9 2 0.00 1.36
5 3 6 7 2 0.00 1.36
9 7 10 11 2 0.00 1.36
3 2 4 5 2 0.00 1.36
11 2 9 12 2 0.00 1.36
2 1 3 11 2 0.00 1.36
[ dihedrals ]
; ai aj ak al funct ph0 cp mult
2 3 5 7 1 180.00 4.180 2
3 2 11 9 1 180.00 4.180 2
3 5 7 9 1 180.00 4.180 2
5 7 9 11 1 180.00 4.180 2
7 9 11 2 1 180.00 4.180 2
11 2 3 5 1 180.00 4.180 2
[ exclusions ]
; ai aj funct ; GROMOS 1-4 exclusions
2 7
3 9
5 11
[ system ]
Pure Water
[ molecules ]
; Compound #mols
BEZE 1