If you google your error message you should get to this thread:
http://archive.ambermd.org/201307/0630.html
Dave's response is the next in thread:
http://archive.ambermd.org/201307/0635.html
HTH,
Jason
On Sun, Mar 9, 2014 at 11:27 AM, Arunima Shilpi <writetoash28.gmail.com>wrote:
> Dear Sir
>
> There is error while running antechamber. The error is
> The command executed was
>
> antechamber -i ZINC3781_h.pdb -fi pdb -o ZINC3781.mol2 -fo mol2 -c bcc -s 2
> -nc -1 -m 1
>
>
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1276E+07 DeltaE = 0.5387E+01 DeltaP = 0.1839E+00
> QMMM: Smallest DeltaE = -0.1521E-01 DeltaP = 0.2071E-01 Step = 829
>
> Here is the detail
>
> Here is the detail of my ligand file.
> HETATM 1 C1 DRG 1 30.428 -20.052 29.942 1.00 0.00
> C
> HETATM 2 C2 DRG 1 30.269 -19.563 31.382 1.00 0.00
> C
> HETATM 3 O1 DRG 1 31.072 -18.742 31.827 1.00 0.00
> O
> HETATM 4 C3 DRG 1 29.136 -20.061 32.296 1.00 0.00
> C
> HETATM 5 C4 DRG 1 28.279 -21.277 31.862 1.00 0.00
> C
> HETATM 6 C5 DRG 1 26.820 -20.966 31.539 1.00 0.00
> C
> HETATM 7 C6 DRG 1 26.439 -19.748 30.937 1.00 0.00
> C
> HETATM 8 C7 DRG 1 25.091 -19.501 30.606 1.00 0.00
> C
> HETATM 9 C8 DRG 1 24.105 -20.489 30.831 1.00 0.00
> C
> HETATM 10 C9 DRG 1 24.480 -21.692 31.463 1.00 0.00
> C
> HETATM 11 C10 DRG 1 25.823 -21.925 31.824 1.00 0.00
> C
> HETATM 12 O2 DRG 1 22.775 -20.282 30.546 1.00 0.00
> O
> HETATM 13 C11 DRG 1 22.373 -20.293 29.201 1.00 0.00
> C
> HETATM 14 C12 DRG 1 22.504 -18.873 28.610 1.00 0.00
> C
> HETATM 15 C13 DRG 1 21.976 -18.867 27.161 1.00 0.00
> C
> HETATM 16 C14 DRG 1 20.536 -19.380 27.079 1.00 0.00
> C
> HETATM 17 C15 DRG 1 20.470 -20.746 27.788 1.00 0.00
> C
> HETATM 18 O3 DRG 1 21.029 -20.683 29.105 1.00 0.00
> O
> HETATM 19 C16 DRG 1 19.041 -21.313 27.877 1.00 0.00
> C
> HETATM 20 O4 DRG 1 18.213 -20.494 28.696 1.00 0.00
> O
> HETATM 21 C17 DRG 1 17.921 -20.870 29.958 1.00 0.00
> C
> HETATM 22 O5 DRG 1 18.275 -21.943 30.448 1.00 0.00
> O
> HETATM 23 C18 DRG 1 17.138 -19.856 30.716 1.00 0.00
> C
> HETATM 24 C19 DRG 1 16.729 -18.623 30.153 1.00 0.00
> C
> HETATM 25 C20 DRG 1 16.026 -17.685 30.938 1.00 0.00
> C
> HETATM 26 C21 DRG 1 15.728 -17.967 32.287 1.00 0.00
> C
> HETATM 27 C22 DRG 1 16.121 -19.198 32.853 1.00 0.00
> C
> HETATM 28 C23 DRG 1 16.810 -20.134 32.059 1.00 0.00
> C
> HETATM 29 O6 DRG 1 15.872 -19.513 34.161 1.00 0.00
> O
> HETATM 30 O7 DRG 1 15.072 -17.026 33.023 1.00 0.00
> O
> HETATM 31 O8 DRG 1 15.632 -16.491 30.403 1.00 0.00
> O
> HETATM 32 O9 DRG 1 20.212 -19.556 25.710 1.00 0.00
> O
> HETATM 33 O10 DRG 1 22.073 -17.558 26.634 1.00 0.00
> O
> HETATM 34 O11 DRG 1 21.823 -17.944 29.431 1.00 0.00
> O
> HETATM 35 H1 DRG 1 29.640 -20.769 29.712 1.00 0.00
> H
> HETATM 36 H2 DRG 1 31.400 -20.531 29.826 1.00 0.00
> H
> HETATM 37 H3 DRG 1 30.357 -19.205 29.260 1.00 0.00
> H
> HETATM 38 H4 DRG 1 29.592 -20.320 33.252 1.00 0.00
> H
> HETATM 39 H5 DRG 1 28.451 -19.225 32.435 1.00 0.00
> H
> HETATM 40 H6 DRG 1 28.736 -21.710 30.972 1.00 0.00
> H
> HETATM 41 H7 DRG 1 28.296 -22.007 32.671 1.00 0.00
> H
> HETATM 42 H8 DRG 1 27.194 -18.991 30.726 1.00 0.00
> H
> HETATM 43 H9 DRG 1 24.807 -18.542 30.174 1.00 0.00
> H
> HETATM 44 H10 DRG 1 23.725 -22.449 31.675 1.00 0.00
> H
> HETATM 45 H11 DRG 1 26.094 -22.853 32.327 1.00 0.00
> H
> HETATM 46 H12 DRG 1 22.998 -20.985 28.636 1.00 0.00
> H
> HETATM 47 H13 DRG 1 23.560 -18.605 28.592 1.00 0.00
> H
> HETATM 48 H14 DRG 1 22.608 -19.524 26.564 1.00 0.00
> H
> HETATM 49 H15 DRG 1 19.851 -18.673 27.546 1.00 0.00
> H
> HETATM 50 H16 DRG 1 21.069 -21.448 27.208 1.00 0.00
> H
> HETATM 51 H17 DRG 1 18.614 -21.361 26.875 1.00 0.00
> H
> HETATM 52 H18 DRG 1 19.082 -22.315 28.303 1.00 0.00
> H
> HETATM 53 H19 DRG 1 16.958 -18.398 29.111 1.00 0.00
> H
> HETATM 54 H20 DRG 1 17.096 -21.093 32.491 1.00 0.00
> H
> HETATM 55 H21 DRG 1 16.340 -18.811 34.786 1.00 0.00
> H
> HETATM 56 H22 DRG 1 15.643 -16.146 33.056 1.00 0.00
> H
> HETATM 57 H23 DRG 1 16.475 -15.959 30.075 1.00 0.00
> H
> HETATM 58 H24 DRG 1 20.299 -18.638 25.208 1.00 0.00
> H
> HETATM 59 H25 DRG 1 21.500 -16.901 27.219 1.00 0.00
> H
> HETATM 60 H26 DRG 1 20.807 -18.203 29.486 1.00 0.00
> H
> TER 61 DRG 1
> CONECT 1 2 35 36 37
> CONECT 2 1 3 4
> CONECT 3 2
> CONECT 4 2 5 38 39
> CONECT 5 4 6 40 41
> CONECT 6 5 11 7
> CONECT 7 6 8 42
> CONECT 8 7 9 43
> CONECT 9 8 10 12
> CONECT 10 9 11 44
> CONECT 11 6 10 45
> CONECT 12 9 13
> CONECT 13 12 18 14 46
> CONECT 14 13 15 34 47
> CONECT 15 14 16 33 48
> CONECT 16 15 17 32 49
> CONECT 17 16 18 19 50
> CONECT 18 13 17
> CONECT 19 17 20 51 52
> CONECT 20 19 21
> CONECT 21 20 22 23
> CONECT 22 21
> CONECT 23 21 28 24
> CONECT 24 23 25 53
> CONECT 25 24 26 31
> CONECT 26 25 27 30
> CONECT 27 26 28 29
> CONECT 28 23 27 54
> CONECT 29 27 55
> CONECT 30 26 56
> CONECT 31 25 57
> CONECT 32 16 58
> CONECT 33 15 59
> CONECT 34 14 60
> CONECT 35 1
> CONECT 36 1
> CONECT 37 1
> CONECT 38 4
> CONECT 39 4
> CONECT 40 5
> CONECT 41 5
> CONECT 42 7
> CONECT 43 8
> CONECT 44 10
> CONECT 45 11
> CONECT 46 13
> CONECT 47 14
> CONECT 48 15
> CONECT 49 16
> CONECT 50 17
> CONECT 51 19
> CONECT 52 19
> CONECT 53 24
> CONECT 54 28
> CONECT 55 29
> CONECT 56 30
> CONECT 57 31
> CONECT 58 32
> CONECT 59 33
> CONECT 60 34
> END
>
> I request you to kindly guide me in debugging the error.
>
> Regards
> Arunima
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Mar 09 2014 - 09:30:03 PDT
