Sorry that I did not attach the file, here it is the furazan molecule in
mol2.
.<TRIPOS>MOLECULE
*****
9 9 0 0 0
SMALL
GASTEIGER
.<TRIPOS>ATOM
1 O 0.0008 -1.2130 -0.2258 O.3 1 UNL11 -0.1569
2 N 1.1196 -0.3508 -0.2616 N.4 1 UNL11 -0.2470
3 N -1.1188 -0.3520 -0.2618 N.4 1 UNL11 -0.2470
4 C 0.6667 0.9398 -0.0901 C.2 1 UNL11 0.0453
5 C -0.6675 0.9391 -0.0898 C.2 1 UNL11 0.0453
6 H 1.8455 -0.6256 0.3944 H 1 UNL1 0.1958
7 H 1.3533 1.7562 0.0709 H 1 UNL1 0.0843
8 H -1.8454 -0.6281 0.3927 H 1 UNL1 0.1958
9 H -1.3550 1.7546 0.0717 H 1 UNL1 0.0843
.<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 1
5 4 5 2
6 2 6 1
7 4 7 1
8 3 8 1
9 5 9 1
On Sat, May 16, 2020 at 6:49 PM David A Case <david.case.rutgers.edu> wrote:
> On Sat, May 16, 2020, Lod King wrote:
> `
> >
> >Note that it worked when I use pdb format instead of mol2 format, although
> >I often use mol2 file to generate my prepc and frcmod files.
>
> Glad it seems to be working. I understand that you may not be able to
> share your input files with others. But without a way to reproduce the
> problem, it is unlikely that anyone on the list will be able to provide
> real help.
>
> ....dac
>
>
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Received on Sat May 16 2020 - 19:30:02 PDT
