[gmx-users] trjconv PDB format problems (3.2.1)

[Tamas Horvath]

But... it's no big deal to change HEADER to REMARK, is it?

On 2/3/06, Tamas Horvath <hotafin at gmail.com> wrote:
>
> The BioJava PDB parser
>
> On 2/3/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> >
> > Tamas Horvath wrote:
> > > Hi!
> > > trjconv generates an invalid HEADER record.
> > >
> > > REMARK    GENERATED BY TRJCONV
> > > HEADER    Protein in water t=   0.00000
> > > REMARK    THIS IS A SIMULATION BOX
> > >
> > > According to the pdb file format specifications, it's an invalid
> > header,
> > > and it causes problems while parsing.
> > > So, can it be changed to REMARK?
> > >
> > > (Sorry if it has been changed since 3.2.1)
> > >
> > >
> > >
> > ------------------------------------------------------------------------
> > >
> > > _______________________________________________
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> > What's wrong with it? The header should be a string of max 40
> > characters, see
> > http://www.pdb.org/pdb/static.do?p=file_formats/pdb/format_guide_noframes.html
> >
> >
> > What software is complaining about it?
> >
> > --
> > David.
> > ________________________________________________________________________
> > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> > Dept. of Cell and Molecular Biology, Uppsala University.
> > Husargatan 3, Box 596,          75124 Uppsala, Sweden
> > phone:  46 18 471 4205          fax: 46 18 511 755
> > spoel at xray.bmc.uu.se     spoel at gromacs.org   http://folding.bmc.uu.se
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