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leelasd/BNZ.itp

Created September 16, 2016 04:58
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Benzene topology file for Gromacs
Raw
BNZ.itp
;
; GENERATED BY LigParGen Server
; Jorgensen Lab @ Yale University
;
[ atomtypes ]
opls_811 HA 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_810 HA 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_800 CA 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_809 HA 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_805 HA 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_807 HA 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_808 CA 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_803 HA 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_802 CA 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_801 CA 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_806 CA 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_804 CA 12.0110 0.000 A 3.55000E-01 2.92880E-01
[ moleculetype ]
; Name nrexcl
BNZ 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_800 1 BNZ C00 1 -0.135 12.0110
2 opls_801 1 BNZ C01 1 -0.1394 12.0110
3 opls_802 1 BNZ C02 1 -0.135 12.0110
4 opls_803 1 BNZ H03 1 0.1388 1.0080
5 opls_804 1 BNZ C04 1 -0.1356 12.0110
6 opls_805 1 BNZ H05 1 0.1326 1.0080
7 opls_806 1 BNZ C06 1 -0.1348 12.0110
8 opls_807 1 BNZ H07 1 0.1385 1.0080
9 opls_808 1 BNZ C08 1 -0.1389 12.0110
10 opls_809 1 BNZ H09 1 0.1398 1.0080
11 opls_810 1 BNZ H0A 1 0.1307 1.0080
12 opls_811 1 BNZ H0B 1 0.1384 1.0080
[ bonds ]
2 1 1 0.140 392459.200
3 1 1 0.140 392459.200
4 1 1 0.108 307105.600
5 2 1 0.140 392459.200
6 2 1 0.108 307105.600
7 5 1 0.140 392459.200
8 5 1 0.108 307105.600
9 7 1 0.140 392459.200
10 7 1 0.108 307105.600
11 9 1 0.108 307105.600
12 3 1 0.108 307105.600
9 3 1 0.140 392459.200
[ angles ]
; ai aj ak funct c0 c1 c2 c3
2 1 4 1 120.000 292.880
1 2 5 1 120.000 527.184
1 2 6 1 120.000 292.880
2 5 7 1 120.000 527.184
2 5 8 1 120.000 292.880
5 7 9 1 120.000 527.184
5 7 10 1 120.000 292.880
7 9 11 1 120.000 292.880
1 3 12 1 120.000 292.880
9 3 1 1 120.000 527.184
3 1 2 1 120.000 527.184
6 2 5 1 120.000 292.880
8 5 7 1 120.000 292.880
3 9 7 1 120.000 527.184
12 3 9 1 120.000 292.880
10 7 9 1 120.000 292.880
4 1 3 1 120.000 292.880
11 9 3 1 120.000 292.880
[ dihedrals ]
; IMPROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
7 9 3 11 4 0.000 0.628 3
9 3 1 12 4 0.000 0.628 3
10 7 5 9 4 180.000 10.460 2
8 5 2 7 4 180.000 10.460 2
6 2 1 5 4 180.000 10.460 2
4 1 2 3 4 180.000 10.460 2
[ dihedrals ]
; PROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
5 2 1 3 5 0.000 30.334 0.000 0.000
7 5 2 1 5 0.000 30.334 0.000 0.000
9 7 5 2 5 0.000 30.334 0.000 0.000
1 3 9 7 5 0.000 0.000 1.255 0.000
5 7 9 3 5 0.000 0.000 1.255 0.000
2 1 3 9 5 0.000 0.000 1.255 0.000
5 2 1 4 5 0.000 0.000 1.255 0.000
3 9 7 10 5 0.000 0.000 1.255 0.000
3 1 2 6 5 0.000 0.000 1.255 0.000
9 7 5 8 5 0.000 0.000 1.255 0.000
9 3 1 4 5 0.000 0.000 1.255 0.000
7 9 3 12 5 0.000 0.000 1.255 0.000
7 5 2 6 5 0.000 0.000 1.255 0.000
1 3 9 11 5 0.000 0.000 1.255 0.000
1 2 5 8 5 0.000 0.000 1.255 0.000
2 5 7 10 5 0.000 0.000 1.255 0.000
12 3 1 2 5 0.000 30.334 0.000 0.000
11 9 7 5 5 0.000 30.334 0.000 0.000
4 1 2 6 5 0.000 0.000 1.255 0.000
4 1 3 12 5 0.000 0.000 1.255 0.000
6 2 5 8 5 0.000 0.000 1.255 0.000
8 5 7 10 5 0.000 0.000 1.255 0.000
10 7 9 11 5 0.000 0.000 1.255 0.000
11 9 3 12 5 0.000 0.000 1.255 0.000
[ pairs ]
3 5 1
1 7 1
4 5 1
3 6 1
1 8 1
4 6 1
2 9 1
2 10 1
1 11 1
6 7 1
4 9 1
3 10 1
6 8 1
2 12 1
5 11 1
4 12 1
8 9 1
8 10 1
7 12 1
10 11 1
11 12 1
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