Hi everyone,
I'm trying to get a topology file for calcein using antechamber (ambertools version 1.5, running on Ubuntu).
I tried:
antechamber -fi mol2 -fo prepi -i calc.mol2 -o calc_bcc_amber2.prepi -j both -c bcc -at amber -rn CAL
but I got:
Warning: the antechamber program automatically changes the prediction type from '0' to '4' for bcc calculations !
Total number of electrons: 324; net charge: 0
Running: /home/sanasi/Downloads/amber11//bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/home/sanasi/Downloads/amber11//bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
In the sqm.out file there is the message:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.1882E+07 DeltaE = -0.1100E-09 DeltaP = 0.4208E-13
QMMM: Smallest DeltaE = -0.1100E-09 DeltaP = 0.9165E-07 Step = 3
What should I do to make things work properly?
Thank you very much for your attention!
Maria Federica
ps
Here is the calc.mol2 file:
.<TRIPOS>MOLECULE
65079
71 75 0 0 0
SMALL
GASTEIGER
Energy = 0
.<TRIPOS>ATOM
1 O 0.4271 0.1908 1.8056 O.3 1 LIG1 -0.4398
2 O -0.2219 -2.5976 -1.0958 O.3 1 LIG1 -0.4549
3 O 0.8084 2.0606 3.1159 O.2 1 LIG1 -0.2449
4 O -4.8987 -2.3698 -0.4693 O.3 1 LIG1 -0.5063
5 O 4.3635 -3.7245 -1.2392 O.3 1 LIG1 -0.5063
6 O -7.4390 0.5930 3.0610 O.3 1 LIG1 -0.4797
7 O -6.9243 2.2303 -2.3319 O.3 1 LIG1 -0.4797
8 O 7.9294 -0.9884 2.1561 O.3 1 LIG1 -0.4797
9 O 6.6563 1.9438 -2.5142 O.3 1 LIG1 -0.4797
10 O -7.7798 -1.2620 1.7939 O.2 1 LIG1 -0.2496
11 O -7.0983 -0.0260 -2.5342 O.2 1 LIG1 -0.2496
12 O 6.3393 0.5179 2.7601 O.2 1 LIG1 -0.2496
13 O 5.1026 2.7001 -1.0390 O.2 1 LIG1 -0.2496
14 N -5.8293 0.1262 0.1033 N.3 1 LIG1 -0.2780
15 N 5.4829 -0.0110 0.0075 N.3 1 LIG1 -0.2780
16 C 0.2626 -0.1281 0.3873 C.3 1 LIG1 0.1963
17 C -1.1172 -0.7254 0.1940 C.ar 1 LIG1 0.0477
18 C 1.3654 -1.0885 -0.0124 C.ar 1 LIG1 0.0477
19 C 0.4074 1.2197 -0.2426 C.ar 1 LIG1 0.0190
20 C -1.2719 -1.9041 -0.5448 C.ar 1 LIG1 0.1396
21 C 1.0568 -2.2445 -0.7384 C.ar 1 LIG1 0.1396
22 C 0.6281 2.1727 0.7355 C.ar 1 LIG1 0.0667
23 C -2.2687 -0.1088 0.7144 C.ar 1 LIG1 -0.0427
24 C 2.7132 -0.8374 0.3002 C.ar 1 LIG1 -0.0427
25 C 0.6419 1.5253 2.0384 C.2 1 LIG1 0.3411
26 C -3.5350 -0.6554 0.4979 C.ar 1 LIG1 0.0087
27 C 3.7191 -1.7160 -0.1053 C.ar 1 LIG1 0.0087
28 C 0.3508 1.5909 -1.5768 C.ar 1 LIG1 -0.0533
29 C -2.5413 -2.4478 -0.7678 C.ar 1 LIG1 0.0229
30 C 2.0656 -3.1213 -1.1510 C.ar 1 LIG1 0.0229
31 C -3.6713 -1.8241 -0.2449 C.ar 1 LIG1 0.1248
32 C 3.3954 -2.8570 -0.8329 C.ar 1 LIG1 0.1248
33 C 0.8005 3.5139 0.4476 C.ar 1 LIG1 -0.0474
34 C -4.7328 0.0306 1.0674 C.3 1 LIG1 0.0286
35 C 5.1380 -1.4126 0.2475 C.3 1 LIG1 0.0286
36 C 0.5215 2.9405 -1.8993 C.ar 1 LIG1 -0.0613
37 C 0.7449 3.8954 -0.8932 C.ar 1 LIG1 -0.0610
38 C -6.9988 0.7501 0.7208 C.3 1 LIG1 0.0975
39 C -5.4082 0.8824 -1.0752 C.3 1 LIG1 0.0975
40 C 6.8601 0.2537 0.4215 C.3 1 LIG1 0.0975
41 C 5.2989 0.3255 -1.4035 C.3 1 LIG1 0.0975
42 C -7.4325 -0.0916 1.8889 C.2 1 LIG1 0.3190
43 C -6.5617 0.9561 -2.0370 C.2 1 LIG1 0.3190
44 C 6.9877 -0.0481 1.8891 C.2 1 LIG1 0.3190
45 C 5.6635 1.7704 -1.6049 C.2 1 LIG1 0.3190
46 H -2.1748 0.8091 1.2902 H 1 LIG1 0.0627
47 H 2.9685 0.0500 0.8750 H 1 LIG1 0.0627
48 H 0.1790 0.8581 -2.3581 H 1 LIG1 0.0622
49 H -2.6474 -3.3621 -1.3471 H 1 LIG1 0.0691
50 H 1.8043 -4.0121 -1.7177 H 1 LIG1 0.0691
51 H 0.9729 4.2480 1.2264 H 1 LIG1 0.0626
52 H -5.0155 -0.5541 1.9517 H 1 LIG1 0.0477
53 H -4.4635 1.0322 1.4307 H 1 LIG1 0.0477
54 H 5.2372 -1.6772 1.3075 H 1 LIG1 0.0477
55 H 5.8334 -2.0616 -0.2999 H 1 LIG1 0.0477
56 H 0.4816 3.2554 -2.9385 H 1 LIG1 0.0618
57 H 0.8755 4.9396 -1.1638 H 1 LIG1 0.0618
58 H -7.8695 0.8006 0.0578 H 1 LIG1 0.0542
59 H -6.7835 1.7719 1.0585 H 1 LIG1 0.0542
60 H -5.0909 1.8987 -0.8076 H 1 LIG1 0.0542
61 H -4.5851 0.4209 -1.6306 H 1 LIG1 0.0542
62 H 7.5789 -0.3508 -0.1463 H 1 LIG1 0.0542
63 H 7.1561 1.3029 0.3123 H 1 LIG1 0.0542
64 H 5.9239 -0.3028 -2.0513 H 1 LIG1 0.0542
65 H 4.2658 0.2272 -1.7531 H 1 LIG1 0.0542
66 H -5.5783 -1.9104 0.0486 H 1 LIG1 0.2921
67 H 3.9501 -4.4551 -1.7303 H 1 LIG1 0.2921
68 H -7.7404 0.0345 3.8090 H 1 LIG1 0.2951
69 H -7.6661 2.2604 -2.9731 H 1 LIG1 0.2951
70 H 8.0116 -1.1608 3.1183 H 1 LIG1 0.2951
71 H 6.8697 2.8921 -2.6462 H 1 LIG1 0.2951
.<TRIPOS>BOND
1 1 16 1
2 1 25 1
3 2 20 1
4 2 21 1
5 3 25 2
6 4 31 1
7 4 66 1
8 5 32 1
9 5 67 1
10 6 42 1
11 6 68 1
12 7 43 1
13 7 69 1
14 8 44 1
15 8 70 1
16 9 45 1
17 9 71 1
18 10 42 2
19 11 43 2
20 12 44 2
21 13 45 2
22 14 34 1
23 14 38 1
24 14 39 1
25 15 35 1
26 15 40 1
27 15 41 1
28 16 17 1
29 16 18 1
30 16 19 1
31 17 20 ar
32 17 23 ar
33 18 21 ar
34 18 24 ar
35 19 22 ar
36 19 28 ar
37 20 29 ar
38 21 30 ar
39 22 25 1
40 22 33 ar
41 23 26 ar
42 23 46 1
43 24 27 ar
44 24 47 1
45 26 31 ar
46 26 34 1
47 27 32 ar
48 27 35 1
49 28 36 ar
50 28 48 1
51 29 31 ar
52 29 49 1
53 30 32 ar
54 30 50 1
55 33 37 ar
56 33 51 1
57 34 52 1
58 34 53 1
59 35 54 1
60 35 55 1
61 36 37 ar
62 36 56 1
63 37 57 1
64 38 42 1
65 38 58 1
66 38 59 1
67 39 43 1
68 39 60 1
69 39 61 1
70 40 44 1
71 40 62 1
72 40 63 1
73 41 45 1
74 41 64 1
75 41 65 1
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Received on Sun May 22 2011 - 04:00:03 PDT
