[gmx-users] Error when adding a unnatural amio acid

[yuemin liu]

I did add the resname in aminoacids.dat and also
change the the number on the top. It still complains
same thing. It is H atom type also name H (connecting
to N) in the new amino acid like the regular amino
acid, and has nothing to do with H1 at all.

Thanks,

Liu, Yuemin
 
--- Yang Ye <leafyoung81-group at yahoo.com> wrote:

> You may try add residue name ASO to the end of
> /top/aminoacids.dat and 
> also increment the number on the top.
> 
> Regards,
> Yang Ye
> 
> On 1/3/2007 8:55 AM, yuemin liu wrote:
> > Hi, Everyone,
> >
> > I got Error when adding a unnatural amio acid in a
> > protein. I have all the rtp and hdb file modified
> > using information either from ffgmx.rtp ffgmx.hdb
> or
> > thr rtp file form progdrg. There is no H1 in
> either
> > rtp file or my new pdb file. When I try use
> pdb2gmx to
> > generate top file, it always give the error
> message
> > following;
> > "Atom H1 not found in rtp database in residue ASO,
> it
> > looks a bit like H". I know it refers to the
> Hydrogen
> > of the peptide bond which has nothing wrong there.
> >
> > Hope can get help from you with this,
> >
> > Thanks,
> >
> >
> >
> >
> >
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