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openmm/wrappers/python/tests/systems/ionic.top
Peter Eastman c30fa8e655 Support more features in Gromacs top files
2018-06-15 13:16:33 -07:00

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; created by fftool
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 3 yes 0.5 0.5
[ atomtypes ]
; name at.nr mass charge ptype sigma epsilon
CBT 6 12.0110 0.3500 A 3.50000e-01 2.76140e-01
F1 9 18.9980 -0.1600 A 3.11800e-01 2.55400e-01
SBT 16 32.0660 1.0200 A 3.55000e-01 1.04600e+00
NBT 7 14.0000 -0.6600 A 3.25000e-01 7.11280e-01
OBT 8 15.9990 -0.5300 A 3.15000e-01 8.37360e-01
NAP 7 14.0070 0.1500 A 3.25000e-01 7.11280e-01
CAPO 6 12.0110 0.0000 A 3.55000e-01 2.92880e-01
CAPM 6 12.0110 -0.0700 A 3.55000e-01 2.92880e-01
CAPP 6 12.0110 0.0200 A 3.55000e-01 2.92880e-01
C1 6 12.0110 -0.1700 A 3.50000e-01 2.76140e-01
HAP 1 1.0080 0.1500 A 2.42000e-01 1.25520e-01
C2 6 12.0110 0.0100 A 3.50000e-01 2.76140e-01
H1 1 1.0080 0.1300 A 2.50000e-01 1.25520e-01
CS 6 12.0110 -0.1200 A 3.50000e-01 2.76140e-01
HC 1 1.0080 0.0600 A 2.50000e-01 1.25520e-01
CT 6 12.0110 -0.1800 A 3.50000e-01 2.76140e-01
[ moleculetype ]
; name nrexcl
tf2N- 3
[ atoms ]
; nr type resnr residu atom cgnr charge
1 CBT 1 tf2 CBT 1 0.3500
2 F1 1 tf2 F1 1 -0.1600
3 F1 1 tf2 F1 1 -0.1600
4 F1 1 tf2 F1 1 -0.1600
5 SBT 1 tf2 SBT 1 1.0200
6 NBT 1 tf2 NBT 1 -0.6600
7 OBT 1 tf2 OBT 1 -0.5300
8 OBT 1 tf2 OBT 1 -0.5300
9 SBT 1 tf2 SBT 1 1.0200
10 OBT 1 tf2 OBT 1 -0.5300
11 OBT 1 tf2 OBT 1 -0.5300
12 CBT 1 tf2 CBT 1 0.3500
13 F1 1 tf2 F1 1 -0.1600
14 F1 1 tf2 F1 1 -0.1600
15 F1 1 tf2 F1 1 -0.1600
[ bonds ]
; ai aj func b0 kb
2 1 1 0.13230 369800.0
3 1 1 0.13230 369800.0
4 1 1 0.13230 369800.0
5 1 1 0.18180 195000.0
6 5 1 0.15700 313700.0
7 5 1 0.14370 533100.0
8 5 1 0.14370 533100.0
9 6 1 0.15700 313700.0
10 9 1 0.14370 533100.0
11 9 1 0.14370 533100.0
12 9 1 0.18180 195000.0
13 12 1 0.13230 369800.0
14 12 1 0.13230 369800.0
15 12 1 0.13230 369800.0
[ constraints ]
; ai aj func b0
[ angles ]
; ai aj ak func th0 cth
2 1 3 1 107.100 781.000
2 1 4 1 107.100 781.000
2 1 5 1 111.700 694.000
3 1 4 1 107.100 781.000
3 1 5 1 111.700 694.000
4 1 5 1 111.700 694.000
1 5 6 1 103.500 764.000
1 5 7 1 102.600 870.000
1 5 8 1 102.600 870.000
6 5 7 1 113.600 789.000
6 5 8 1 113.600 789.000
7 5 8 1 118.500 969.000
5 6 9 1 125.600 671.000
6 9 10 1 113.600 789.000
6 9 11 1 113.600 789.000
6 9 12 1 103.500 764.000
10 9 11 1 118.500 969.000
10 9 12 1 102.600 870.000
11 9 12 1 102.600 870.000
9 12 13 1 111.700 694.000
9 12 14 1 111.700 694.000
9 12 15 1 111.700 694.000
13 12 14 1 107.100 781.000
13 12 15 1 107.100 781.000
14 12 15 1 107.100 781.000
[ dihedrals ]
; ai aj ak al func coefficients
6 5 1 2 5 0.00000 0.00000 1.32200 0.00000
6 5 1 3 5 0.00000 0.00000 1.32200 0.00000
6 5 1 4 5 0.00000 0.00000 1.32200 0.00000
7 5 1 2 5 0.00000 0.00000 1.45100 0.00000
7 5 1 3 5 0.00000 0.00000 1.45100 0.00000
7 5 1 4 5 0.00000 0.00000 1.45100 0.00000
8 5 1 2 5 0.00000 0.00000 1.45100 0.00000
8 5 1 3 5 0.00000 0.00000 1.45100 0.00000
8 5 1 4 5 0.00000 0.00000 1.45100 0.00000
9 6 5 1 5 32.77300 -10.42000 -3.19500 0.00000
9 6 5 7 5 0.00000 0.00000 -0.01500 0.00000
9 6 5 8 5 0.00000 0.00000 -0.01500 0.00000
10 9 6 5 5 0.00000 0.00000 -0.01500 0.00000
11 9 6 5 5 0.00000 0.00000 -0.01500 0.00000
12 9 6 5 5 32.77300 -10.42000 -3.19500 0.00000
13 12 9 6 5 0.00000 0.00000 1.32200 0.00000
13 12 9 10 5 0.00000 0.00000 1.45100 0.00000
13 12 9 11 5 0.00000 0.00000 1.45100 0.00000
14 12 9 6 5 0.00000 0.00000 1.32200 0.00000
14 12 9 10 5 0.00000 0.00000 1.45100 0.00000
14 12 9 11 5 0.00000 0.00000 1.45100 0.00000
15 12 9 6 5 0.00000 0.00000 1.32200 0.00000
15 12 9 10 5 0.00000 0.00000 1.45100 0.00000
15 12 9 11 5 0.00000 0.00000 1.45100 0.00000
[ pairs ]
; ai aj func
6 2 1
6 3 1
6 4 1
7 2 1
7 3 1
7 4 1
8 2 1
8 3 1
8 4 1
9 1 1
9 7 1
9 8 1
10 5 1
11 5 1
12 5 1
13 6 1
13 10 1
13 11 1
14 6 1
14 10 1
14 11 1
15 6 1
15 10 1
15 11 1
[ moleculetype ]
; name nrexcl
bpyri+ 3
[ atoms ]
; nr type resnr residu atom cgnr charge
1 NAP 1 bpy NAP 1 0.1500
2 CAPO 1 bpy CAPO 1 0.0000
3 CAPM 1 bpy CAPM 1 -0.0700
4 CAPP 1 bpy CAPP 1 0.0200
5 CAPM 1 bpy CAPM 1 -0.0700
6 CAPO 1 bpy CAPO 1 0.0000
7 C1 1 bpy C1 1 -0.1700
8 HAP 1 bpy HAP 1 0.1500
9 HAP 1 bpy HAP 1 0.1500
10 HAP 1 bpy HAP 1 0.1500
11 HAP 1 bpy HAP 1 0.1500
12 HAP 1 bpy HAP 1 0.1500
13 C2 1 bpy C2 1 0.0100
14 H1 1 bpy H1 1 0.1300
15 H1 1 bpy H1 1 0.1300
16 CS 1 bpy CS 1 -0.1200
17 HC 1 bpy HC 1 0.0600
18 HC 1 bpy HC 1 0.0600
19 CT 1 bpy CT 1 -0.1800
20 HC 1 bpy HC 1 0.0600
21 HC 1 bpy HC 1 0.0600
22 HC 1 bpy HC 1 0.0600
23 HC 1 bpy HC 1 0.0600
24 HC 1 bpy HC 1 0.0600
[ bonds ]
; ai aj func b0 kb
2 1 1 0.13400 404200.0
3 2 1 0.14000 392460.0
4 3 1 0.14000 392460.0
5 4 1 0.14000 392460.0
6 5 1 0.14000 392460.0
7 1 1 0.14660 282000.0
13 7 1 0.15290 224200.0
16 13 1 0.15290 224200.0
19 16 1 0.15290 224200.0
6 1 1 0.13400 404200.0
[ constraints ]
; ai aj func b0
8 2 1 0.10800
9 3 1 0.10800
10 4 1 0.10800
11 5 1 0.10800
12 6 1 0.10800
14 7 1 0.10900
15 7 1 0.10900
17 13 1 0.10900
18 13 1 0.10900
20 16 1 0.10900
21 16 1 0.10900
22 19 1 0.10900
23 19 1 0.10900
24 19 1 0.10900
[ angles ]
; ai aj ak func th0 cth
2 1 7 1 119.800 585.800
2 1 6 1 120.400 585.800
7 1 6 1 119.800 585.800
1 2 3 1 120.000 585.800
1 2 8 1 120.000 292.900
3 2 8 1 120.000 292.900
2 3 4 1 120.000 527.200
2 3 9 1 120.000 292.900
4 3 9 1 120.000 292.900
3 4 5 1 120.000 527.200
3 4 10 1 120.000 292.900
5 4 10 1 120.000 292.900
4 5 6 1 120.000 527.200
4 5 11 1 120.000 292.900
6 5 11 1 120.000 292.900
5 6 12 1 120.000 292.900
5 6 1 1 120.000 585.800
12 6 1 1 120.000 292.900
1 7 13 1 112.700 488.300
1 7 14 1 110.700 313.800
1 7 15 1 110.700 313.800
13 7 14 1 110.700 313.800
13 7 15 1 110.700 313.800
14 7 15 1 107.800 276.100
7 13 16 1 112.700 488.300
7 13 17 1 110.700 313.800
7 13 18 1 110.700 313.800
16 13 17 1 110.700 313.800
16 13 18 1 110.700 313.800
17 13 18 1 107.800 276.100
13 16 19 1 112.700 488.300
13 16 20 1 110.700 313.800
13 16 21 1 110.700 313.800
19 16 20 1 110.700 313.800
19 16 21 1 110.700 313.800
20 16 21 1 107.800 276.100
16 19 22 1 110.700 313.800
16 19 23 1 110.700 313.800
16 19 24 1 110.700 313.800
22 19 23 1 107.800 276.100
22 19 24 1 107.800 276.100
23 19 24 1 107.800 276.100
[ dihedrals ]
; ai aj ak al func coefficients
3 2 1 7 5 0.00000 12.55200 0.00000 0.00000
3 2 1 6 5 0.00000 12.55200 0.00000 0.00000
8 2 1 7 5 0.00000 12.55200 0.00000 0.00000
8 2 1 6 5 0.00000 12.55200 0.00000 0.00000
4 3 2 1 5 0.00000 30.33400 0.00000 0.00000
4 3 2 8 5 0.00000 30.33400 0.00000 0.00000
9 3 2 1 5 0.00000 30.33400 0.00000 0.00000
9 3 2 8 5 0.00000 30.33400 0.00000 0.00000
5 4 3 2 5 0.00000 30.33400 0.00000 0.00000
5 4 3 9 5 0.00000 30.33400 0.00000 0.00000
10 4 3 2 5 0.00000 30.33400 0.00000 0.00000
10 4 3 9 5 0.00000 30.33400 0.00000 0.00000
6 5 4 3 5 0.00000 30.33400 0.00000 0.00000
6 5 4 10 5 0.00000 30.33400 0.00000 0.00000
11 5 4 3 5 0.00000 30.33400 0.00000 0.00000
11 5 4 10 5 0.00000 30.33400 0.00000 0.00000
12 6 5 4 5 0.00000 30.33400 0.00000 0.00000
12 6 5 11 5 0.00000 30.33400 0.00000 0.00000
1 6 5 4 5 0.00000 30.33400 0.00000 0.00000
1 6 5 11 5 0.00000 30.33400 0.00000 0.00000
13 7 1 2 5 0.00000 1.09200 0.00000 0.79300
13 7 1 6 5 0.00000 1.09200 0.00000 0.79300
14 7 1 2 5 0.00000 0.00000 0.00000 0.00000
14 7 1 6 5 0.00000 0.00000 0.00000 0.00000
15 7 1 2 5 0.00000 0.00000 0.00000 0.00000
15 7 1 6 5 0.00000 0.00000 0.00000 0.00000
16 13 7 1 5 -7.47970 3.16420 -1.20260 0.00000
16 13 7 14 5 0.00000 0.00000 1.25520 0.00000
16 13 7 15 5 0.00000 0.00000 1.25520 0.00000
17 13 7 1 5 0.00000 0.00000 0.36700 0.00000
17 13 7 14 5 0.00000 0.00000 1.25520 0.00000
17 13 7 15 5 0.00000 0.00000 1.25520 0.00000
18 13 7 1 5 0.00000 0.00000 0.36700 0.00000
18 13 7 14 5 0.00000 0.00000 1.25520 0.00000
18 13 7 15 5 0.00000 0.00000 1.25520 0.00000
19 16 13 7 5 5.43920 -0.20920 0.83680 0.00000
19 16 13 17 5 0.00000 0.00000 1.25520 0.00000
19 16 13 18 5 0.00000 0.00000 1.25520 0.00000
20 16 13 7 5 0.00000 0.00000 1.25520 0.00000
20 16 13 17 5 0.00000 0.00000 1.25520 0.00000
20 16 13 18 5 0.00000 0.00000 1.25520 0.00000
21 16 13 7 5 0.00000 0.00000 1.25520 0.00000
21 16 13 17 5 0.00000 0.00000 1.25520 0.00000
21 16 13 18 5 0.00000 0.00000 1.25520 0.00000
22 19 16 13 5 0.00000 0.00000 1.25520 0.00000
22 19 16 20 5 0.00000 0.00000 1.25520 0.00000
22 19 16 21 5 0.00000 0.00000 1.25520 0.00000
23 19 16 13 5 0.00000 0.00000 1.25520 0.00000
23 19 16 20 5 0.00000 0.00000 1.25520 0.00000
23 19 16 21 5 0.00000 0.00000 1.25520 0.00000
24 19 16 13 5 0.00000 0.00000 1.25520 0.00000
24 19 16 20 5 0.00000 0.00000 1.25520 0.00000
24 19 16 21 5 0.00000 0.00000 1.25520 0.00000
5 6 1 2 5 0.00000 12.55200 0.00000 0.00000
5 6 1 7 5 0.00000 12.55200 0.00000 0.00000
12 6 1 2 5 0.00000 12.55200 0.00000 0.00000
12 6 1 7 5 0.00000 12.55200 0.00000 0.00000
2 6 1 7 5 0.00000 9.20480 0.00000 0.00000
3 1 2 8 5 0.00000 9.20480 0.00000 0.00000
2 4 3 9 5 0.00000 9.20480 0.00000 0.00000
3 5 4 10 5 0.00000 9.20480 0.00000 0.00000
4 6 5 11 5 0.00000 9.20480 0.00000 0.00000
5 1 6 12 5 0.00000 9.20480 0.00000 0.00000
[ pairs ]
; ai aj func
3 7 1
3 6 1
8 7 1
8 6 1
4 1 1
4 8 1
9 1 1
9 8 1
5 2 1
5 9 1
10 2 1
10 9 1
6 10 1
11 3 1
11 10 1
12 4 1
12 11 1
1 11 1
13 2 1
13 6 1
14 2 1
14 6 1
15 2 1
15 6 1
16 1 1
16 14 1
16 15 1
17 1 1
17 14 1
17 15 1
18 1 1
18 14 1
18 15 1
19 7 1
19 17 1
19 18 1
20 7 1
20 17 1
20 18 1
21 7 1
21 17 1
21 18 1
22 13 1
22 20 1
22 21 1
23 13 1
23 20 1
23 21 1
24 13 1
24 20 1
24 21 1
5 7 1
12 2 1
12 7 1
[ system ]
simbox
[ molecules ]
tf2N- 100
bpyri+ 100
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