Hi,
I want to create a prepin file for a metal centre, which consists of a Mn,
two Imidazole rings (modeling HIS), one acetate ion (modeling GLU) and an
organic substrate. I've done an ESP calculation using Gaussian (IOp(6/33=2,
6/41=10, 6/42=8) scrf=(IEFPCM,read)). Then I ran Antechamber to produce a
prepin file with the following command line
antechamber -fi gout -fo prepi -i filename.out -o filename.prepi -c resp
-at gaff -rn MNC
However, something went wrong and I only get the atom types for one of the
imidazole rings and the remaining are shown as dummy atoms, see below.
Do anybody have a solution to this problem?
/Mattias
0 0 2
This is a remark line
molecule.res
MnS INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
4 N1 nc M 3 2 1 1.540 111.208 180.000 -0.28296
5 C1 cc M 4 3 2 1.381 124.443 139.273 -0.11897
6 H1 h4 E 5 4 3 1.080 121.386 -164.994 0.14991
7 C2 cd M 5 4 3 1.369 109.614 15.637 -0.18530
8 H2 h4 E 7 5 4 1.079 132.605 179.718 0.18635
9 N2 na M 7 5 4 1.386 105.023 0.078 -0.23932
10 H3 hn E 9 7 5 1.009 126.654 178.825 0.35204
11 C3 cd M 9 7 5 1.358 108.903 0.124 0.15754
12 H4 h5 E 11 9 7 1.113 125.997 178.793 0.12235
13 X 1 0 1 3.956 0.000 nan 0.00000
14 X 1 0 1 3.956 0.000 nan 0.00
*
*
*
41 X 1 0 1 3.956 0.000 nan 0.00000
42 X 1 0 1 3.956 0.000 nan 0.00000
LOOP
C3 N1
IMPROPER
C2 H1 C1 N1
C1 H2 C2 N2
C3 C2 N2 H3
H4 N2 C3 N1
DONE
STOP
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Received on Wed Jun 27 2007 - 06:07:22 PDT
