Hi
Try to use pymol to add hydrogen and save the molecule in PDB.
Then use the antechamber and see if it works
Att.,
Renato Costa
Em sáb., 16 de mai. de 2020 às 23:00, Lod King <lodking407.gmail.com>
escreveu:
> 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 Sun May 17 2020 - 06:30:02 PDT
