[gmx-users] (no subject)

[Eva Priego]

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

> > 

> > _______________________________________________

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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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---------------------------------------

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