[gmx-users] (no subject)

[Alan Dodd]

I've always used the first .tpr produced for a
multiple run.  As long as trjcat has worked OK, should
be fine.

--- Eva Priego <evamaria at cryst.bioc.cam.ac.uk> wrote:

> Dear David,
> 
> I have tried a lot of options. I can get the .xtc
> file but for the .pdb file I
> need the .tpr file.
> 
> What is the problem?.
> 
> 
> 
> Thanks
> 
> 
> 
> 
> 
> 
> 
> > On Mon, 2005-09-19 at 16:43 +0000, Eva Priego
> wrote:
> 
> > > Dear users,
> 
> > > 
> 
> > > I have concatenated two trajectory files from a
> crashed md and I would like
> to
> 
> > > convert it to a .pdb file. When I use the
> trjconv command I get this error:
> 
> > > 
> 
> > > 
> 
> > > 
> 
> > > trjconv_d -f hlab.trr -o hlabmd.pdb
> 
> > > 
> 
> > > Will write pdb: Protein data bank file
> 
> > > 
> 
> > > Fatal error: File topol.tpr not found
> 
> > > 
> 
> 
> 
> 
> 
> 
> 
> > > 
> 
> > > 
> 
> > > As I have rerun the md I have two .tpr files,
> the initial one before the
> crash
> 
> > > and the one  I have created with tpbconv to
> continue the md.
> 
> > > 
> 
> > > Which one do I have to put in trjconv?. I am
> using gromacs 3.2.1
> 
> > > 
> 
> > run trjconv_d -h to see options
> 
> > (or any other program)
> 
> > > 
> 
> > > 
> 
> > > Thanks in advance
> 
> > > 
> 
> > > 
> 
> > > 
> 
> > > Eva
> 
> > > ---------------------------------------
> 
> > > 
> 
> > > Dr. Eva Maria Priego
> 
> > > 
> 
> > > Department of Biochemistry. University of
> Cambridge
> 
> > > 
> 
> > > 80 Tennis Court Road. Cambridge CB2 1GA. U.K.
> 
> > > 
> 
> > > e-mail:evamaria at cryst.bioc.cam.ac.uk
> 
> > > 
> 
> > > _______________________________________________
> 
> > > gmx-users mailing list
> 
> > > gmx-users at gromacs.org
> 
> > >
> http://www.gromacs.org/mailman/listinfo/gmx-users
> 
> > > Please don't post (un)subscribe requests to the
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> 
> > -- 
> 
> > 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://xray.bmc.uu.se/~spoel
> 
> >
>
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> > 
> 
> > _______________________________________________
> 
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> 
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> 
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> > 
> 
> ---------------------------------------
> 
> Dr. Eva Maria Priego
> 
> Department of Biochemistry. University of Cambridge
> 
> 80 Tennis Court Road. Cambridge CB2 1GA. U.K.
> 
> e-mail:evamaria at cryst.bioc.cam.ac.uk
> 
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