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AA.mn_core.top
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AA.mn_core.top
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;
; File test.top was generated
; By user: cape (501)
; On host: cantoalto.local
; At date: Sun. May 0 13:25:53 2020
;
; This is a standalone topology file
;
; Created by:
; ParmEd: , VERSION 3.2.0
; Executable:
; Library dir: /usr/local/gromacs/share/gromacs/top
; Command line:
;
;
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.5 0.83333333
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
ce 6 12.010000 0.00000000 A 0.33996695 0.359824
cc 6 12.010000 0.00000000 A 0.33996695 0.359824
Y1 7 14.010000 0.00000000 A 0.32499985 0.71128
cd 6 12.010000 0.00000000 A 0.33996695 0.359824
ha 1 1.008000 0.00000000 A 0.25996425 0.06276
Y2 7 14.010000 0.00000000 A 0.32499985 0.71128
Y3 7 14.010000 0.00000000 A 0.32499985 0.71128
Y4 7 14.010000 0.00000000 A 0.32499985 0.71128
M1 25 54.940000 0.00000000 A 0.26138968 0.12386075
IM 17 35.450000 0.00000000 A 0.44010397 0.4184
[ moleculetype ]
; Name nrexcl
system1 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB chargeB massB
; residue 1 CR1 rtp CR1 q 0.1
1 ce 1 CR1 CHC 1 -0.28135300 12.010000 ; qtot -0.281353
2 cc 1 CR1 C1C 2 0.22994400 12.010000 ; qtot -0.051409
3 Y1 1 CR1 NC 3 -0.31787600 14.010000 ; qtot -0.369285
4 cd 1 CR1 C4C 4 0.23433200 12.010000 ; qtot -0.134953
5 cd 1 CR1 C3C 5 -0.20834100 12.010000 ; qtot -0.343294
6 cc 1 CR1 C2C 6 -0.20083100 12.010000 ; qtot -0.544125
7 ha 1 CR1 H15 7 0.18475100 1.008000 ; qtot -0.359374
8 ha 1 CR1 H16 8 0.18657400 1.008000 ; qtot -0.172800
9 cd 1 CR1 C4B 9 0.23178400 12.010000 ; qtot 0.058984
10 cd 1 CR1 C3B 10 -0.20254800 12.010000 ; qtot -0.143564
11 cc 1 CR1 C2B 11 -0.20928100 12.010000 ; qtot -0.352845
12 ha 1 CR1 H9 12 0.18671500 1.008000 ; qtot -0.166130
13 ha 1 CR1 H10 13 0.18504000 1.008000 ; qtot 0.018910
14 Y2 1 CR1 NB 14 -0.32193500 14.010000 ; qtot -0.303025
15 cc 1 CR1 C1B 15 0.24334400 12.010000 ; qtot -0.059681
16 ce 1 CR1 CHB 16 -0.29883500 12.010000 ; qtot -0.358516
17 cd 1 CR1 C4A 17 0.24339200 12.010000 ; qtot -0.115124
18 cd 1 CR1 C3A 18 -0.20928100 12.010000 ; qtot -0.324405
19 cc 1 CR1 C2A 19 -0.20262000 12.010000 ; qtot -0.527025
20 ha 1 CR1 H3 20 0.18504800 1.008000 ; qtot -0.341977
21 ha 1 CR1 H4 21 0.18670300 1.008000 ; qtot -0.155274
22 Y3 1 CR1 NA 22 -0.32207700 14.010000 ; qtot -0.477351
23 cc 1 CR1 C1A 23 0.23198200 12.010000 ; qtot -0.245369
24 ce 1 CR1 CHA 24 -0.28149500 12.010000 ; qtot -0.526864
25 cd 1 CR1 C4D 25 0.22995100 12.010000 ; qtot -0.296913
26 cd 1 CR1 C3D 26 -0.20088200 12.010000 ; qtot -0.497795
27 cc 1 CR1 C2D 27 -0.20828600 12.010000 ; qtot -0.706081
28 ha 1 CR1 H21 28 0.18657800 1.008000 ; qtot -0.519503
29 ha 1 CR1 H22 29 0.18477400 1.008000 ; qtot -0.334729
30 Y4 1 CR1 ND 30 -0.31778200 14.010000 ; qtot -0.652511
31 cc 1 CR1 C1D 31 0.23424300 12.010000 ; qtot -0.418268
32 ce 1 CR1 CHD 32 -0.28681700 12.010000 ; qtot -0.705085
33 ha 1 CR1 H97 33 0.20004100 1.008000 ; qtot -0.505044
34 ha 1 CR1 H98 34 0.20453100 1.008000 ; qtot -0.300513
35 ha 1 CR1 H99 35 0.20009100 1.008000 ; qtot -0.100422
36 ha 1 CR1 H96 36 0.20214200 1.008000 ; qtot 0.101720
; residue 2 MN1 rtp MN1 q 0.9
37 M1 2 MN1 MN 37 0.89827900 54.940000 ; qtot 0.999999
[ bonds ]
; ai aj funct c0 c1 c2 c3
31 32 1 0.14540 323757.920000
30 31 1 0.13172 439654.720000
30 37 1 0.19702 102926.400000
27 31 1 0.14278 351288.640000
26 27 1 0.13729 419153.120000
25 26 1 0.14278 351288.640000
25 30 1 0.13694 369112.480000
24 25 1 0.13656 429278.400000
23 24 1 0.14540 323757.920000
22 23 1 0.13172 439654.720000
22 37 1 0.19702 102926.400000
19 23 1 0.14278 351288.640000
18 19 1 0.13729 419153.120000
17 18 1 0.14278 351288.640000
17 22 1 0.13694 369112.480000
16 17 1 0.13656 429278.400000
15 16 1 0.14540 323757.920000
14 15 1 0.13172 439654.720000
14 37 1 0.19702 102926.400000
11 15 1 0.14278 351288.640000
10 11 1 0.13729 419153.120000
9 10 1 0.14278 351288.640000
9 14 1 0.13694 369112.480000
5 6 1 0.13729 419153.120000
4 5 1 0.14278 351288.640000
4 32 1 0.13656 429278.400000
3 4 1 0.13694 369112.480000
3 37 1 0.19702 102926.400000
2 3 1 0.13172 439654.720000
2 6 1 0.14278 351288.640000
1 2 1 0.14540 323757.920000
1 9 1 0.13656 429278.400000
32 36 1 0.10883 286604.000000
27 28 1 0.10837 292126.880000
26 29 1 0.10837 292126.880000
24 35 1 0.10883 286604.000000
19 20 1 0.10837 292126.880000
18 21 1 0.10837 292126.880000
16 34 1 0.10883 286604.000000
11 12 1 0.10837 292126.880000
10 13 1 0.10837 292126.880000
6 7 1 0.10837 292126.880000
5 8 1 0.10837 292126.880000
1 33 1 0.10883 286604.000000
[ pairs ]
; ai aj funct c0 c1 c2 c3
32 37 1
27 37 1
26 37 1
26 32 1
25 32 1
24 37 1
24 27 1
24 31 1
23 30 1
23 26 1
22 25 1
22 31 1
19 37 1
19 25 1
18 37 1
18 24 1
17 24 1
17 30 1
16 37 1
16 19 1
16 23 1
15 22 1
15 30 1
15 18 1
14 17 1
14 23 1
14 25 1
14 31 1
11 37 1
11 17 1
10 37 1
10 16 1
9 16 1
9 22 1
9 30 1
9 6 1
6 37 1
6 32 1
5 37 1
5 31 1
4 14 1
4 22 1
4 30 1
4 27 1
9 3 1
3 31 1
3 15 1
3 17 1
3 23 1
3 25 1
2 10 1
2 14 1
2 32 1
2 22 1
2 30 1
1 4 1
1 37 1
1 5 1
1 11 1
1 15 1
30 35 1
30 36 1
29 30 1
29 31 1
28 29 1
28 30 1
28 32 1
27 36 1
26 35 1
25 28 1
24 29 1
22 34 1
22 35 1
21 22 1
21 23 1
20 21 1
20 22 1
20 24 1
19 35 1
18 34 1
17 20 1
16 21 1
33 14 1
14 34 1
13 14 1
13 15 1
12 13 1
12 14 1
12 16 1
11 34 1
33 10 1
9 12 1
8 32 1
7 8 1
33 6 1
5 36 1
4 7 1
33 3 1
3 7 1
3 8 1
3 36 1
2 8 1
1 7 1
1 13 1
[ angles ]
; ai aj ak funct c0 c1 c2 c3
31 30 37 1 126.7000543 920.480000
30 31 32 1 121.7000522 569.860800
27 31 30 1 112.5600484 599.148800
27 31 32 1 127.0600546 525.510400
26 25 30 1 121.9800520 565.676800
26 27 31 1 114.1900491 570.697600
25 26 27 1 114.1900491 570.697600
25 30 31 1 105.4900454 600.822400
25 30 37 1 126.7000543 920.396320
24 25 26 1 122.7200528 551.451200
24 25 30 1 123.9800529 574.881600
23 22 37 1 126.7000543 920.647360
23 24 25 1 130.6100558 528.857600
22 23 24 1 121.7000522 569.860800
22 37 30 1 90.0000386 302.670560
19 23 22 1 112.5600484 599.148800
19 23 24 1 127.0600546 525.510400
18 17 22 1 121.9800520 565.676800
18 19 23 1 114.1900491 570.697600
17 18 19 1 114.1900491 570.697600
17 22 23 1 105.4900454 600.822400
17 22 37 1 126.7000543 920.563680
16 17 18 1 122.7200528 551.451200
16 17 22 1 123.9800529 574.881600
15 14 37 1 126.7000543 920.480000
15 16 17 1 130.6100558 528.857600
14 15 16 1 121.7000522 569.860800
14 37 22 1 90.0000386 302.586880
14 37 30 1 179.9900773 803.746400
11 15 14 1 112.5600484 599.148800
11 15 16 1 127.0600546 525.510400
10 9 14 1 121.9800520 565.676800
10 11 15 1 114.1900491 570.697600
9 10 11 1 114.1900491 570.697600
9 14 15 1 105.4900454 600.822400
9 14 37 1 126.7000543 920.480000
5 4 32 1 122.7200528 551.451200
4 3 37 1 126.7000543 920.563680
4 5 6 1 114.1900491 570.697600
4 32 31 1 130.6100558 528.857600
3 2 6 1 112.5600484 599.148800
3 4 5 1 121.9800520 565.676800
3 4 32 1 123.9800529 574.881600
3 37 14 1 90.0000386 302.670560
3 37 22 1 179.9900773 802.491200
3 37 30 1 90.0000386 302.586880
2 1 9 1 130.6100558 528.857600
2 3 4 1 105.4900454 600.822400
2 3 37 1 126.7000543 920.563680
2 6 5 1 114.1900491 570.697600
1 2 3 1 121.7000522 569.860800
1 2 6 1 127.0600546 525.510400
1 9 10 1 122.7200528 551.451200
1 9 14 1 123.9800529 574.881600
31 32 36 1 115.4400494 397.480000
28 27 31 1 121.0700518 394.132800
27 26 29 1 121.7600523 405.848000
26 27 28 1 121.7600523 405.848000
25 24 35 1 114.9500496 419.236800
25 26 29 1 121.0700518 394.132800
23 24 35 1 115.4400494 397.480000
20 19 23 1 121.0700518 394.132800
19 18 21 1 121.7600523 405.848000
18 19 20 1 121.7600523 405.848000
17 16 34 1 114.9500496 419.236800
17 18 21 1 121.0700518 394.132800
15 16 34 1 115.4400494 397.480000
12 11 15 1 121.0700518 394.132800
11 10 13 1 121.7600523 405.848000
10 11 12 1 121.7600523 405.848000
9 1 33 1 114.9500496 419.236800
9 10 13 1 121.0700518 394.132800
6 5 8 1 121.7600523 405.848000
5 6 7 1 121.7600523 405.848000
4 5 8 1 121.0700518 394.132800
4 32 36 1 114.9500496 419.236800
2 1 33 1 115.4400494 397.480000
2 6 7 1 121.0700518 394.132800
[ dihedrals ]
; ai aj ak al funct c0 c1 c2 c3 c4 c5
32 4 3 37 1 0.0000000 0.0000000 3
32 31 30 37 1 0.0000000 0.0000000 3
27 26 25 30 1 180.0000771 16.7360000 2
27 31 30 37 1 0.0000000 0.0000000 3
26 25 30 31 1 180.0000771 19.8740000 2
26 25 30 37 1 0.0000000 0.0000000 3
26 27 31 30 1 180.0000771 16.7360000 2
26 27 31 32 1 180.0000771 16.7360000 2
25 26 27 31 1 180.0000771 16.7360000 2
25 30 31 27 1 180.0000771 19.8740000 2
25 30 31 32 1 180.0000771 19.8740000 2
24 23 22 37 1 0.0000000 0.0000000 3
24 25 26 27 1 180.0000771 16.7360000 2
24 25 30 31 1 180.0000771 19.8740000 2
24 25 30 37 1 0.0000000 0.0000000 3
23 22 37 30 1 0.0000000 0.0000000 3
23 24 25 26 1 180.0000771 27.8236000 2
23 24 25 30 1 180.0000771 27.8236000 2
22 23 24 25 1 180.0000771 4.1840000 2
22 37 30 25 1 0.0000000 0.0000000 3
22 37 30 31 1 0.0000000 0.0000000 3
19 18 17 22 1 180.0000771 16.7360000 2
19 23 22 37 1 0.0000000 0.0000000 3
19 23 24 25 1 180.0000771 4.1840000 2
18 17 22 23 1 180.0000771 19.8740000 2
18 17 22 37 1 0.0000000 0.0000000 3
18 19 23 22 1 180.0000771 16.7360000 2
18 19 23 24 1 180.0000771 16.7360000 2
17 18 19 23 1 180.0000771 16.7360000 2
17 22 23 19 1 180.0000771 19.8740000 2
17 22 23 24 1 180.0000771 19.8740000 2
17 22 37 30 1 0.0000000 0.0000000 3
16 15 14 37 1 0.0000000 0.0000000 3
16 17 18 19 1 180.0000771 16.7360000 2
16 17 22 23 1 180.0000771 19.8740000 2
16 17 22 37 1 0.0000000 0.0000000 3
15 14 37 22 1 0.0000000 0.0000000 3
15 14 37 30 1 0.0000000 0.0000000 3
15 16 17 18 1 180.0000771 27.8236000 2
15 16 17 22 1 180.0000771 27.8236000 2
14 15 16 17 1 180.0000771 4.1840000 2
14 37 22 17 1 0.0000000 0.0000000 3
14 37 22 23 1 0.0000000 0.0000000 3
14 37 30 25 1 0.0000000 0.0000000 3
14 37 30 31 1 0.0000000 0.0000000 3
11 10 9 14 1 180.0000771 16.7360000 2
11 15 14 37 1 0.0000000 0.0000000 3
11 15 16 17 1 180.0000771 4.1840000 2
10 9 14 15 1 180.0000771 19.8740000 2
10 9 14 37 1 0.0000000 0.0000000 3
10 11 15 14 1 180.0000771 16.7360000 2
10 11 15 16 1 180.0000771 16.7360000 2
9 10 11 15 1 180.0000771 16.7360000 2
9 14 15 11 1 180.0000771 19.8740000 2
9 14 15 16 1 180.0000771 19.8740000 2
9 14 37 22 1 0.0000000 0.0000000 3
9 14 37 30 1 0.0000000 0.0000000 3
9 1 2 6 1 180.0000771 4.1840000 2
6 2 3 37 1 0.0000000 0.0000000 3
6 5 4 32 1 180.0000771 16.7360000 2
5 4 3 37 1 0.0000000 0.0000000 3
5 4 32 31 1 180.0000771 27.8236000 2
4 3 2 6 1 180.0000771 19.8740000 2
4 3 37 14 1 0.0000000 0.0000000 3
4 3 37 22 1 0.0000000 0.0000000 3
4 3 37 30 1 0.0000000 0.0000000 3
4 32 31 27 1 180.0000771 4.1840000 2
4 32 31 30 1 180.0000771 4.1840000 2
9 1 2 3 1 180.0000771 4.1840000 2
3 2 6 5 1 180.0000771 16.7360000 2
3 4 5 6 1 180.0000771 16.7360000 2
3 4 32 31 1 180.0000771 27.8236000 2
3 37 14 9 1 0.0000000 0.0000000 3
3 37 14 15 1 0.0000000 0.0000000 3
3 37 22 17 1 0.0000000 0.0000000 3
3 37 22 23 1 0.0000000 0.0000000 3
3 37 30 25 1 0.0000000 0.0000000 3
3 37 30 31 1 0.0000000 0.0000000 3
2 1 9 10 1 180.0000771 27.8236000 2
2 1 9 14 1 180.0000771 27.8236000 2
2 3 4 5 1 180.0000771 19.8740000 2
2 3 4 32 1 180.0000771 19.8740000 2
2 3 37 14 1 0.0000000 0.0000000 3
2 3 37 22 1 0.0000000 0.0000000 3
2 3 37 30 1 0.0000000 0.0000000 3
2 6 5 4 1 180.0000771 16.7360000 2
1 2 3 4 1 180.0000771 19.8740000 2
1 2 3 37 1 0.0000000 0.0000000 3
1 2 6 5 1 180.0000771 16.7360000 2
1 9 10 11 1 180.0000771 16.7360000 2
1 9 14 15 1 180.0000771 19.8740000 2
1 9 14 37 1 0.0000000 0.0000000 3
30 27 31 32 4 180.0000771 4.6024000 2
30 26 25 24 4 180.0000771 4.6024000 2
22 19 23 24 4 180.0000771 4.6024000 2
22 18 17 16 4 180.0000771 4.6024000 2
14 11 15 16 4 180.0000771 4.6024000 2
1 9 10 14 4 180.0000771 4.6024000 2
3 5 4 32 4 180.0000771 4.6024000 2
1 2 6 3 4 180.0000771 4.6024000 2
30 25 24 35 1 180.0000771 16.7360000 2
30 31 32 36 1 180.0000771 4.1840000 2
29 26 25 30 1 180.0000771 16.7360000 2
29 26 27 31 1 180.0000771 16.7360000 2
28 27 26 29 1 180.0000771 16.7360000 2
28 27 31 30 1 180.0000771 16.7360000 2
28 27 31 32 1 180.0000771 16.7360000 2
27 31 32 36 1 180.0000771 4.1840000 2
26 25 24 35 1 180.0000771 16.7360000 2
25 26 27 28 1 180.0000771 16.7360000 2
24 25 26 29 1 180.0000771 16.7360000 2
22 17 16 34 1 180.0000771 16.7360000 2
22 23 24 35 1 180.0000771 4.1840000 2
21 18 17 22 1 180.0000771 16.7360000 2
21 18 19 23 1 180.0000771 16.7360000 2
20 19 18 21 1 180.0000771 16.7360000 2
20 19 23 22 1 180.0000771 16.7360000 2
20 19 23 24 1 180.0000771 16.7360000 2
19 23 24 35 1 180.0000771 4.1840000 2
18 17 16 34 1 180.0000771 16.7360000 2
17 18 19 20 1 180.0000771 16.7360000 2
16 17 18 21 1 180.0000771 16.7360000 2
33 1 9 14 1 180.0000771 16.7360000 2
14 15 16 34 1 180.0000771 4.1840000 2
13 10 9 14 1 180.0000771 16.7360000 2
13 10 11 15 1 180.0000771 16.7360000 2
12 11 10 13 1 180.0000771 16.7360000 2
12 11 15 14 1 180.0000771 16.7360000 2
12 11 15 16 1 180.0000771 16.7360000 2
11 15 16 34 1 180.0000771 4.1840000 2
33 1 9 10 1 180.0000771 16.7360000 2
9 10 11 12 1 180.0000771 16.7360000 2
8 5 4 32 1 180.0000771 16.7360000 2
7 6 5 8 1 180.0000771 16.7360000 2
33 1 2 6 1 180.0000771 4.1840000 2
5 4 32 36 1 180.0000771 16.7360000 2
4 5 6 7 1 180.0000771 16.7360000 2
33 1 2 3 1 180.0000771 4.1840000 2
3 2 6 7 1 180.0000771 16.7360000 2
3 4 5 8 1 180.0000771 16.7360000 2
3 4 32 36 1 180.0000771 16.7360000 2
2 6 5 8 1 180.0000771 16.7360000 2
1 2 6 7 1 180.0000771 16.7360000 2
1 9 10 13 1 180.0000771 16.7360000 2
31 4 32 36 4 180.0000771 4.6024000 2
31 26 27 28 4 180.0000771 4.6024000 2
27 25 26 29 4 180.0000771 4.6024000 2
23 25 24 35 4 180.0000771 4.6024000 2
23 18 19 20 4 180.0000771 4.6024000 2
19 17 18 21 4 180.0000771 4.6024000 2
15 17 16 34 4 180.0000771 4.6024000 2
15 10 11 12 4 180.0000771 4.6024000 2
11 9 10 13 4 180.0000771 4.6024000 2
2 5 6 7 4 180.0000771 4.6024000 2
6 4 5 8 4 180.0000771 4.6024000 2
33 1 9 2 4 180.0000771 4.6024000 2
[ moleculetype ]
; Name nrexcl
Cl- 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB chargeB massB
; residue 1 Cl- rtp Cl- q -1.0
1 IM 1 Cl- Cl- 1 -1.00000000 35.450000 ; qtot -1.000000
#ifdef FLEXIBLE
[ bonds ]
; ai aj funct c0 c1 c2 c3
2 1 1 0.09572 462750.400000
3 1 1 0.09572 462750.400000
3 2 1 0.15136 462750.400000
#else
[ settles ]
; i funct doh dhh
1 1 0.09572000 0.15136000
#endif
[ exclusions ]
1 2 3
2 1 3
3 1 2
[ system ]
; Name
Generic title
[ molecules ]
; Compound #mols
system1 1
Cl- 1