HEADER UNCLASSIFIED 25-Apr-15
TITLE ALL ATOM STRUCTURE FOR MOLECULE UNK
AUTHOR GROMOS AUTOMATIC TOPOLOGY BUILDER REVISION 2015-03-06
AUTHOR 2 http://compbio.biosci.uq.edu.au/atb
HETATM 1 O3 QCWO 0 -6.629 -1.565 -1.580 1.00 0.00 O
HETATM 2 S1 QCWO 0 -7.182 -0.859 -0.079 1.00 0.00 S
HETATM 3 O1 QCWO 0 -8.883 0.153 -0.543 1.00 0.00 O
HETATM 4 O2 QCWO 0 -6.708 -2.285 1.295 1.00 0.00 O
HETATM 5 C6 QCWO 0 -5.956 0.482 0.170 1.00 0.00 C
HETATM 6 C7 QCWO 0 -6.394 1.672 0.564 1.00 0.00 C
HETATM 7 H4 QCWO 0 -7.451 1.875 0.681 1.00 0.00 H
HETATM 8 C2 QCWO 0 -5.417 2.747 0.827 1.00 0.00 C
HETATM 9 N1 QCWO 0 -5.805 3.958 1.180 1.00 0.00 N
HETATM 10 H1 QCWO 0 -5.068 4.663 1.323 1.00 0.00 H
HETATM 11 C1 QCWO 0 -7.207 4.413 1.382 1.00 0.00 C
HETATM 12 H1 QCWO 0 -7.681 3.816 2.163 1.00 0.00 H
HETATM 13 H2 QCWO 0 -7.763 4.321 0.448 1.00 0.00 H
HETATM 14 H3 QCWO 0 -7.169 5.456 1.688 1.00 0.00 H
HETATM 15 C3 QCWO 0 -3.980 2.469 0.657 1.00 0.00 C
HETATM 16 H2 QCWO 0 -3.294 3.289 0.829 1.00 0.00 H
HETATM 17 C4 QCWO 0 -3.560 1.260 0.300 1.00 0.00 C
HETATM 18 H3 QCWO 0 -2.500 1.072 0.153 1.00 0.00 H
HETATM 19 C5 QCWO 0 -4.504 0.141 0.021 1.00 0.00 C
HETATM 20 N2 QCWO 0 -4.214 -1.062 -0.354 1.00 0.00 N
HETATM 21 H5 QCWO 0 -5.735 -1.915 -1.296 1.00 0.00 H
HETATM 22 C8 QCWO 0 -2.829 -1.523 -0.371 1.00 0.00 C
HETATM 23 C9 QCWO 0 -2.342 -2.148 -1.517 1.00 0.00 C
HETATM 24 H6 QCWO 0 -2.962 -2.209 -2.403 1.00 0.00 H
HETATM 25 C13 QCWO 0 -2.048 -1.462 0.784 1.00 0.00 C
HETATM 26 H9 QCWO 0 -2.446 -1.011 1.684 1.00 0.00 H
HETATM 27 C12 QCWO 0 -0.781 -2.014 0.781 1.00 0.00 C
HETATM 28 H8 QCWO 0 -0.180 -1.980 1.681 1.00 0.00 H
HETATM 29 C11 QCWO 0 -0.272 -2.618 -0.369 1.00 0.00 C
HETATM 30 C10 QCWO 0 -1.061 -2.673 -1.518 1.00 0.00 C
HETATM 31 H7 QCWO 0 -0.671 -3.149 -2.408 1.00 0.00 H
HETATM 32 N3 QCWO 0 1.059 -3.237 -0.379 1.00 0.00 N
HETATM 33 H10 QCWO 0 1.164 -3.778 0.492 1.00 0.00 H
HETATM 34 C14 QCWO 0 2.173 -2.293 -0.450 1.00 0.00 C
HETATM 35 C15 QCWO 0 2.197 -1.269 -1.397 1.00 0.00 C
HETATM 36 H11 QCWO 0 1.357 -1.136 -2.064 1.00 0.00 H
HETATM 37 C19 QCWO 0 3.269 -2.457 0.387 1.00 0.00 C
HETATM 38 H13 QCWO 0 3.276 -3.253 1.121 1.00 0.00 H
HETATM 39 C18 QCWO 0 4.358 -1.604 0.295 1.00 0.00 C
HETATM 40 S2 QCWO 0 5.747 -1.837 1.468 1.00 0.00 S
HETATM 41 O4 QCWO 0 5.269 -0.820 3.056 1.00 0.00 O
HETATM 42 O5 QCWO 0 5.969 -3.755 1.674 1.00 0.00 O
HETATM 43 O6 QCWO 0 7.182 -1.038 0.639 1.00 0.00 O
HETATM 44 C17 QCWO 0 4.397 -0.565 -0.646 1.00 0.00 C
HETATM 45 C16 QCWO 0 3.290 -0.432 -1.495 1.00 0.00 C
HETATM 46 H12 QCWO 0 3.300 0.342 -2.250 1.00 0.00 H
HETATM 47 N4 QCWO 0 5.592 0.211 -0.790 1.00 0.00 N
HETATM 48 H14 QCWO 0 6.389 -0.255 -0.196 1.00 0.00 H
HETATM 49 C20 QCWO 0 5.544 1.637 -0.714 1.00 0.00 C
HETATM 50 C25 QCWO 0 4.392 2.403 -0.536 1.00 0.00 C
HETATM 51 H18 QCWO 0 3.434 1.920 -0.421 1.00 0.00 H
HETATM 52 C21 QCWO 0 6.767 2.323 -0.824 1.00 0.00 C
HETATM 53 H15 QCWO 0 7.675 1.749 -0.951 1.00 0.00 H
HETATM 54 C22 QCWO 0 6.822 3.697 -0.763 1.00 0.00 C
HETATM 55 H16 QCWO 0 7.782 4.194 -0.845 1.00 0.00 H
HETATM 56 C23 QCWO 0 5.667 4.462 -0.594 1.00 0.00 C
HETATM 57 C24 QCWO 0 4.461 3.787 -0.482 1.00 0.00 C
HETATM 58 H17 QCWO 0 3.548 4.351 -0.339 1.00 0.00 H
HETATM 59 C26 QCWO 0 5.738 5.985 -0.542 1.00 0.00 C
HETATM 60 H11 QCWO 0 4.825 6.400 -0.125 1.00 0.00 H
HETATM 61 H21 QCWO 0 5.873 6.405 -1.537 1.00 0.00 H
HETATM 62 H31 QCWO 0 6.574 6.315 0.070 1.00 0.00 H
CONECT 1 2
CONECT 2 1 3 4 5
CONECT 3 2
CONECT 4 2
CONECT 5 2 6 19
CONECT 6 5 7 8
CONECT 7 6
CONECT 8 6 9 15
CONECT 9 8 10 11
CONECT 10 9
CONECT 11 9 12 13 14
CONECT 12 11
CONECT 13 11
CONECT 14 11
CONECT 15 8 16 17
CONECT 16 15
CONECT 17 15 18 19
CONECT 18 17
CONECT 19 5 17 20
CONECT 20 19 21 22
CONECT 21 20
CONECT 22 20 23 25
CONECT 23 22 24 30
CONECT 24 23
CONECT 25 22 26 27
CONECT 26 25
CONECT 27 25 28 29
CONECT 28 27
CONECT 29 27 30 32
CONECT 30 23 29 31
CONECT 31 30
CONECT 32 29 33 34
CONECT 33 32
CONECT 34 32 35 37
CONECT 35 34 36 45
CONECT 36 35
CONECT 37 34 38 39
CONECT 38 37
CONECT 39 37 40 44
CONECT 40 39 41 42 43
CONECT 41 40
CONECT 42 40
CONECT 43 40
CONECT 44 39 45 47
CONECT 45 35 44 46
CONECT 46 45
CONECT 47 44 48 49
CONECT 48 47
CONECT 49 47 50 52
CONECT 50 49 51 57
CONECT 51 50
CONECT 52 49 53 54
CONECT 53 52
CONECT 54 52 55 56
CONECT 55 54
CONECT 56 54 57 59
CONECT 57 50 56 58
CONECT 58 57
CONECT 59 56 60 61 62
CONECT 60 59
CONECT 61 59
CONECT 62 59
END
;----------------------------TITLE -------------------------------------------
; None
;
; This file was generated at 15:10 on 2015-04-25 by
;
; Automatic Topology Builder
;
; REVISION 2015-03-06
;-----------------------------------------------------------------------------
; Authors : Alpeshkumar K. Malde, Le Zuo, Matthew Breeze, Martin Stroet, Alan E. Mark
;
; Institute : Molecular Dynamics group,
; School of Chemistry and Molecular Biosciences (SCMB),
; The University of Queensland, QLD 4072, Australia
; URL : http://compbio.biosci.uq.edu.au/atb
; Citation : Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE.
; An Automated force field Topology Builder (ATB) and repository: version 1.0.
; Journal of Chemical Theory and Computation, 2011, 7(12), 4026-4037.
; http://pubs.acs.org/doi/abs/10.1021/ct200196m
;
; Disclaimer :
; While every effort has been made to ensure the accuracy and validity of parameters provided below
; the assignment of parameters is being based on an automated procedure combining data provided by a
; given user as well as calculations performed using third party software. They are provided as a guide.
; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided
; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion
; and to perform additional validation tests for their specific application if required. Neither the authors
; of the ATB or The University of Queensland except any responsibly for how the parameters may be used.
;
; Release notes and warnings:
; (1) The topology is based on a set of atomic coordinates and other data provided by the user after
; after quantum mechanical optimization of the structure using different levels of theory depending on
; the nature of the molecule.
; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous.
; In these cases alternative type codes are provided at the end of the line.
; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral
; type code may be incorporated in cases where an exact match could not be found. These are marked as "non-standard"
; or "uncertain" in comments.
; (4) In some cases it is not possible to assign an appropriate parameter automatically. "%" is used as a place holder
; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually
; before the file can be used.
;-----------------------------------------------------------------------------
; Input Structure : QCWO
; Output : ALL ATOM topology
; Use in conjunction with the corresponding all atom PDB file.
;----------------------------------------------------------------------------
; Initial Guess Topology Generation:
; The topology was guessed from HF/STO-3G level in implicit water optimized geometry
; and MULLIKEN charges.
; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set.
;
; Topology file generated at 15:04 on 25 Apr 2015 for molecule
; None (IUPAC: [5-(methylamino)-2-{[4-({4-[(4-methylphenyl)amino]-3-(trihydroxy-$l^{4}-sulfanyl)phenyl}amino)phenyl]amino}phenyl]-$l^{4}-sulfanetriol, database identifier: QCWO)
; by Automatic Topology Builder(revision 2015-03-06).
;
[ moleculetype ]
; Name nrexcl
QCWO 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass total_charge
1 OM 1 QCWO O3 1 -0.249 15.9994
2 SDmso 1 QCWO S1 1 0.248 32.0600
3 OM 1 QCWO O1 1 -0.249 15.9994
4 OM 1 QCWO O2 1 -0.249 15.9994
5 C 1 QCWO C6 1 0.040 12.0110 ; -0.459
6 C 1 QCWO C7 2 -0.094 12.0110
7 HC 1 QCWO H4 2 0.094 1.0080 ; 0.000
8 C 1 QCWO C2 3 0.289 12.0110
9 NT 1 QCWO N1 3 -0.230 14.0067
10 H 1 QCWO H1 3 0.315 1.0080
11 C 1 QCWO C1 3 -0.053 12.0110
12 HC 1 QCWO H1 3 0.120 1.0080
13 HC 1 QCWO H2 3 0.120 1.0080
14 HC 1 QCWO H3 3 0.120 1.0080 ; 0.681
15 C 1 QCWO C3 4 -0.059 12.0110
16 HC 1 QCWO H2 4 0.122 1.0080
17 C 1 QCWO C4 4 0.003 12.0110
18 HC 1 QCWO H3 4 0.131 1.0080
19 C 1 QCWO C5 4 0.126 12.0110 ; 0.323
20 NT 1 QCWO N2 5 -0.195 14.0067
21 H 1 QCWO H5 5 0.269 1.0080
22 C 1 QCWO C8 5 0.073 12.0110
23 C 1 QCWO C9 5 -0.057 12.0110
24 HC 1 QCWO H6 5 0.089 1.0080 ; 0.179
25 C 1 QCWO C13 6 -0.057 12.0110
26 HC 1 QCWO H9 6 0.089 1.0080
27 C 1 QCWO C12 6 -0.061 12.0110
28 HC 1 QCWO H8 6 0.086 1.0080 ; 0.057
29 C 1 QCWO C11 7 0.104 12.0110
30 C 1 QCWO C10 7 -0.061 12.0110
31 HC 1 QCWO H7 7 0.086 1.0080
32 NT 1 QCWO N3 7 -0.336 14.0067
33 H 1 QCWO H10 7 0.179 1.0080
34 C 1 QCWO C14 7 0.081 12.0110
35 C 1 QCWO C15 7 -0.078 12.0110
36 HC 1 QCWO H11 7 0.069 1.0080 ; 0.044
37 C 1 QCWO C19 8 -0.076 12.0110
38 HC 1 QCWO H13 8 0.076 1.0080 ; 0.000
39 C 1 QCWO C18 9 -0.045 12.0110
40 SDmso 1 QCWO S2 9 0.057 32.0600
41 OM 1 QCWO O4 9 -0.249 15.9994
42 OM 1 QCWO O5 9 -0.249 15.9994
43 OM 1 QCWO O6 9 -0.249 15.9994 ; -0.735
44 C 1 QCWO C17 10 0.094 12.0110
45 C 1 QCWO C16 10 -0.078 12.0110
46 HC 1 QCWO H12 10 0.069 1.0080
47 NT 1 QCWO N4 10 -0.409 14.0067
48 H 1 QCWO H14 10 0.253 1.0080
49 C 1 QCWO C20 10 0.100 12.0110
50 C 1 QCWO C25 10 -0.099 12.0110
51 HC 1 QCWO H18 10 0.057 1.0080 ; -0.013
52 C 1 QCWO C21 11 -0.099 12.0110
53 HC 1 QCWO H15 11 0.057 1.0080
54 C 1 QCWO C22 11 -0.070 12.0110
55 HC 1 QCWO H16 11 0.058 1.0080 ; -0.054
56 C 1 QCWO C23 12 -0.013 12.0110
57 C 1 QCWO C24 12 -0.070 12.0110
58 HC 1 QCWO H17 12 0.058 1.0080
59 C 1 QCWO C26 12 -0.187 12.0110
60 HC 1 QCWO H11 12 0.063 1.0080
61 HC 1 QCWO H21 12 0.063 1.0080
62 HC 1 QCWO H31 12 0.063 1.0080 ; -0.023
; total charge of the molecule: 0.000
[ bonds ]
; ai aj funct c0 c1
1 2 2 0.1740 2.6700e+06
2 3 2 0.2040 5.0300e+06
2 4 2 0.2040 5.0300e+06
2 5 2 0.1830 5.6200e+06
5 6 2 0.1330 1.1800e+07
5 19 2 0.1520 5.4300e+06
6 7 2 0.1090 1.2300e+07
6 8 2 0.1480 5.7300e+06
8 9 2 0.1320 1.2000e+07
8 15 2 0.1470 8.7100e+06
9 10 2 0.1000 1.8700e+07
9 11 2 0.1480 5.7300e+06
11 12 2 0.1090 1.2300e+07
11 13 2 0.1090 1.2300e+07
11 14 2 0.1090 1.2300e+07
15 16 2 0.1090 1.2300e+07
15 17 2 0.1330 1.1800e+07
17 18 2 0.1090 1.2300e+07
17 19 2 0.1520 5.4300e+06
19 20 2 0.1320 1.2000e+07
20 21 2 0.1980 6.4000e+05
20 22 2 0.1470 8.7100e+06
22 23 2 0.1390 8.6600e+06
22 25 2 0.1390 8.6600e+06
23 24 2 0.1090 1.2300e+07
23 30 2 0.1390 8.6600e+06
25 26 2 0.1090 1.2300e+07
25 27 2 0.1390 8.6600e+06
27 28 2 0.1090 1.2300e+07
27 29 2 0.1390 8.6600e+06
29 30 2 0.1390 8.6600e+06
29 32 2 0.1470 8.7100e+06
30 31 2 0.1090 1.2300e+07
32 33 2 0.1000 1.8700e+07
32 34 2 0.1470 8.7100e+06
34 35 2 0.1390 8.6600e+06
34 37 2 0.1390 8.6600e+06
35 36 2 0.1090 1.2300e+07
35 45 2 0.1390 8.6600e+06
37 38 2 0.1090 1.2300e+07
37 39 2 0.1390 8.6600e+06
39 40 2 0.1830 5.6200e+06
39 44 2 0.1390 8.6600e+06
40 41 2 0.1940 1.3300e+06
40 42 2 0.1940 1.3300e+06
40 43 2 0.1840 1.0600e+06
44 45 2 0.1390 8.6600e+06
44 47 2 0.1400 8.5400e+06
45 46 2 0.1090 1.2300e+07
47 48 2 0.1100 1.2100e+07
47 49 2 0.1400 8.5400e+06
49 50 2 0.1390 8.6600e+06
49 52 2 0.1390 8.6600e+06
50 51 2 0.1090 1.2300e+07
50 57 2 0.1390 8.6600e+06
52 53 2 0.1090 1.2300e+07
52 54 2 0.1390 8.6600e+06
54 55 2 0.1090 1.2300e+07
54 56 2 0.1390 8.6600e+06
56 57 2 0.1390 8.6600e+06
56 59 2 0.1530 7.1500e+06
57 58 2 0.1090 1.2300e+07
59 60 2 0.1090 1.2300e+07
59 61 2 0.1090 1.2300e+07
59 62 2 0.1090 1.2300e+07
[ pairs ]
; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp
1 6 1
1 19 1
3 6 1
3 19 1
4 6 1
4 19 1
5 21 1
5 22 1
6 10 1
6 11 1
8 12 1
8 13 1
8 14 1
10 12 1
10 13 1
10 14 1
10 15 1
11 15 1
17 21 1
17 22 1
19 23 1
19 25 1
21 23 1
21 25 1
27 33 1
27 34 1
29 35 1
29 37 1
30 33 1
30 34 1
33 35 1
33 37 1
37 41 1
37 42 1
37 43 1
39 48 1
39 49 1
41 44 1
42 44 1
43 44 1
44 50 1
44 52 1
45 48 1
45 49 1
48 50 1
48 52 1
54 60 1
54 61 1
54 62 1
57 60 1
57 61 1
57 62 1
[ angles ]
; ai aj ak funct angle fc
1 2 3 2 106.00 848.00
1 2 4 2 103.00 420.00
1 2 5 2 102.00 969.00
3 2 4 2 134.00 2590.00
3 2 5 2 106.75 503.00
4 2 5 2 106.75 503.00
2 5 6 2 118.00 1330.00
2 5 19 2 113.00 545.00
6 5 19 2 120.00 560.00
5 6 7 2 120.00 505.00
5 6 8 2 120.00 560.00
7 6 8 2 120.00 505.00
6 8 9 2 120.00 560.00
6 8 15 2 120.00 560.00
9 8 15 2 120.00 560.00
8 9 10 2 116.00 465.00
8 9 11 2 124.00 730.00
10 9 11 2 116.00 465.00
9 11 12 2 110.00 1270.00
9 11 13 2 109.60 450.00
9 11 14 2 107.57 484.00
12 11 13 2 110.30 524.00
12 11 14 2 109.60 450.00
13 11 14 2 110.00 1270.00
8 15 16 2 120.00 505.00
8 15 17 2 120.00 560.00
16 15 17 2 120.00 505.00
15 17 18 2 120.00 505.00
15 17 19 2 120.00 560.00
18 17 19 2 120.00 505.00
5 19 17 2 111.00 530.00
5 19 20 2 115.00 610.00
17 19 20 2 126.00 640.00
19 20 21 2 109.50 425.00
19 20 22 2 121.00 685.00
21 20 22 2 123.00 415.00
20 22 23 2 120.00 560.00
20 22 25 2 120.00 560.00
23 22 25 2 120.00 560.00
22 23 24 2 120.00 505.00
22 23 30 2 120.00 560.00
24 23 30 2 120.00 505.00
22 25 26 2 120.00 505.00
22 25 27 2 120.00 560.00
26 25 27 2 120.00 505.00
25 27 28 2 120.00 505.00
25 27 29 2 120.00 560.00
28 27 29 2 120.00 505.00
27 29 30 2 120.00 560.00
27 29 32 2 120.00 560.00
30 29 32 2 120.00 560.00
23 30 29 2 120.00 560.00
23 30 31 2 120.00 505.00
29 30 31 2 120.00 505.00
29 32 33 2 109.50 425.00
29 32 34 2 116.00 620.00
33 32 34 2 109.50 425.00
32 34 35 2 120.00 560.00
32 34 37 2 120.00 560.00
35 34 37 2 120.00 560.00
34 35 36 2 120.00 505.00
34 35 45 2 120.00 560.00
36 35 45 2 120.00 505.00
34 37 38 2 120.00 505.00
34 37 39 2 120.00 560.00
38 37 39 2 120.00 505.00
37 39 40 2 118.00 1330.00
37 39 44 2 120.00 560.00
40 39 44 2 125.00 750.00
39 40 41 2 106.75 503.00
39 40 42 2 106.75 503.00
39 40 43 2 106.75 503.00
41 40 42 2 117.20 636.00
41 40 43 2 109.50 285.00
42 40 43 2 113.00 545.00
39 44 45 2 120.00 560.00
39 44 47 2 120.00 560.00
45 44 47 2 120.00 560.00
35 45 44 2 120.00 560.00
35 45 46 2 120.00 505.00
44 45 46 2 120.00 505.00
44 47 48 2 109.50 425.00
44 47 49 2 121.00 685.00
48 47 49 2 115.00 460.00
47 49 50 2 126.00 640.00
47 49 52 2 115.00 610.00
50 49 52 2 120.00 560.00
49 50 51 2 120.00 505.00
49 50 57 2 120.00 560.00
51 50 57 2 120.00 505.00
49 52 53 2 120.00 505.00
49 52 54 2 120.00 560.00
53 52 54 2 120.00 505.00
52 54 55 2 120.00 505.00
52 54 56 2 120.00 560.00
55 54 56 2 120.00 505.00
54 56 57 2 120.00 560.00
54 56 59 2 120.00 560.00
57 56 59 2 120.00 560.00
50 57 56 2 120.00 560.00
50 57 58 2 120.00 505.00
56 57 58 2 120.00 505.00
56 59 60 2 111.00 530.00
56 59 61 2 111.00 530.00
56 59 62 2 111.00 530.00
60 59 61 2 108.00 465.00
60 59 62 2 108.53 443.00
61 59 62 2 107.57 484.00
[ dihedrals ]
; GROMOS improper dihedrals
; ai aj ak al funct angle fc
8 6 5 19 2 0.00 167.36
6 5 19 17 2 0.00 167.36
5 19 17 15 2 0.00 167.36
19 17 15 8 2 0.00 167.36
17 15 8 6 2 0.00 167.36
15 8 6 5 2 0.00 167.36
22 23 30 29 2 0.00 167.36
23 30 29 27 2 0.00 167.36
30 29 27 25 2 0.00 167.36
29 27 25 22 2 0.00 167.36
27 25 22 23 2 0.00 167.36
25 22 23 30 2 0.00 167.36
34 37 39 44 2 0.00 167.36
37 39 44 45 2 0.00 167.36
39 44 45 35 2 0.00 167.36
44 45 35 34 2 0.00 167.36
45 35 34 37 2 0.00 167.36
35 34 37 39 2 0.00 167.36
49 50 57 56 2 0.00 167.36
50 57 56 54 2 0.00 167.36
57 56 54 52 2 0.00 167.36
56 54 52 49 2 0.00 167.36
54 52 49 50 2 0.00 167.36
52 49 50 57 2 0.00 167.36
9 8 10 11 2 0.00 167.36
8 6 9 15 2 0.00 167.36
15 8 16 17 2 0.00 167.36
17 15 18 19 2 0.00 167.36
19 5 17 20 2 0.00 167.36
5 2 6 19 2 0.00 167.36
6 5 7 8 2 0.00 167.36
20 19 21 22 2 0.00 167.36
22 20 23 25 2 0.00 167.36
23 22 24 30 2 0.00 167.36
30 23 29 31 2 0.00 167.36
29 27 30 32 2 0.00 167.36
27 25 28 29 2 0.00 167.36
25 22 26 27 2 0.00 167.36
34 32 35 37 2 0.00 167.36
35 34 36 45 2 0.00 167.36
45 35 44 46 2 0.00 167.36
44 39 45 47 2 0.00 167.36
39 37 40 44 2 0.00 167.36
37 34 38 39 2 0.00 167.36
49 47 50 52 2 0.00 167.36
52 49 53 54 2 0.00 167.36
54 52 55 56 2 0.00 167.36
56 54 57 59 2 0.00 167.36
57 50 56 58 2 0.00 167.36
50 49 51 57 2 0.00 167.36
[ dihedrals ]
; ai aj ak al funct ph0 cp mult
3 2 5 19 1 0.00 1.00 6
15 8 9 11 1 180.00 33.50 2
8 9 11 12 1 180.00 1.00 6
17 19 20 22 1 180.00 33.50 2
19 20 22 23 1 0.00 0.42 2
30 29 32 34 1 0.00 0.42 2
29 32 34 35 1 0.00 0.42 2
44 39 40 41 1 0.00 1.00 6
45 44 47 49 1 0.00 0.42 2
44 47 49 52 1 180.00 33.50 2
54 56 59 60 1 0.00 1.00 6
[ exclusions ]
; ai aj funct ; GROMOS 1-4 exclusions
2 7
2 8
2 17
2 20
5 9
5 15
5 18
6 16
6 17
6 20
7 9
7 15
7 19
8 18
8 19
9 16
9 17
15 20
16 18
16 19
18 20
20 24
20 26
20 27
20 30
22 28
22 29
22 31
23 26
23 27
23 32
24 25
24 29
24 31
25 30
25 32
26 28
26 29
27 31
28 30
28 32
31 32
32 36
32 38
32 39
32 45
34 40
34 44
34 46
35 38
35 39
35 47
36 37
36 44
36 46
37 45
37 47
38 40
38 44
39 46
40 45
40 47
46 47
47 51
47 53
47 54
47 57
49 55
49 56
49 58
50 53
50 54
50 59
51 52
51 56
51 58
52 57
52 59
53 55
53 56
54 58
55 57
55 59
58 59
No comments:
Post a Comment