[AMBER] TR: Antechamber trouble with COA-acyl chain

From: intra\\sa175950 <stephane.abel.cea.fr>
Date: Wed, 13 Jul 2011 17:34:36 +0200

Hi Erin,
 
 Your pdb file was not in the PDB format (i.e. all the fields were not in
the good place). So I have reformatted it. Now your molecule is correct
RASMOL, VMD,...
 
 HTH
 
 Stephane
 
 
> -----Message d'origine-----
> De : Erin Kelly [mailto:erkelly4572.gmail.com]
> Envoyé : mercredi 13 juillet 2011 16:54
> À : AMBER Mailing List
> Objet : Re: [AMBER] Antechamber trouble with COA-acyl chain
>
> Dr. Case,
>
> I just noticed that the pdb coh1-1.pdb is flawed somehow, probably because
> we added the numbers, so I'm going to send you the old coh1.pdb as well.
> I'll try to figure out why the coh1-1.pdb was unsuccessful.
>
> Thanks,
>
> Erin
>
> On Wed, Jul 13, 2011 at 9:28 AM, Erin Kelly <erkelly4572.gmail.com> wrote:
>
> > Of course.
> >
> > Thanks,
> > Erin
> >
> >
> > On Wed, Jul 13, 2011 at 7:15 AM, David A Case
> <case.biomaps.rutgers.edu>wrote:
> >
> >> On Tue, Jul 12, 2011, Erin Kelly wrote:
> >> > Ok, so we edited the PDB to add unique atom names and changed the
> UNK.
> >>
> >> Can you post the final pdb file? (Note that the archive of old
> messages
> >> is
> >> always several days behind, so I can't try to reproduce the problem, as
> I
> >> no
> >> longer have your input file, and it is not yet in the archive.)
> >>
> >> ...thx...dac
> >>
> >>
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> >
> >


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Received on Wed Jul 13 2011 - 09:00:04 PDT
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