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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Received on Sun Mar 09 2014 - 08:30:03 PDT
