[gmx-users] Help with combining to .gro files into one simulation

[Tsjerk Wassenaar]

Hi Chris,

If you convert both your .gro files with editconf to .pdb then you can 
easily concatenate them with:

grep ATOM conf1.pdb conf2.pdb > confcat.pdb

Hope it helps,

Tsjerk

On 9/3/05, Chris Gaughan <clgaughan68 at yahoo.com> wrote:
> 
> Thanks for the reply, David,
> 
> Since I'm very new to using UNIX, I ask how would I
> use the text editor to combine them? Apparently there
> is no cut and paste kind of thing when using emacs.
> 
> Thanks again
> 
> 
> --- David <spoel at xray.bmc.uu.se> wrote:
> 
> > On Fri, 2005-09-02 at 17:52 -0700, Chris Gaughan
> > wrote:
> > > Hello,
> > >
> > > I am trying to to simulate dimerization of two
> > > peptides. Each peptide has its own .gro file. Is
> > there
> > > any way I can combine these 2 .gro files into one
> > .gro
> > > file so I can perform the simulation? Or do I
> > minimize
> > > their energies separately (in their own solvent
> > > boxes)and then combine them. Again, how could I
> > put
> > > them together?
> > using a text editor.
> >
> > >
> > > Thanks for any advice
> > >
> > >
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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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-- 
Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciencesand Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747AG Groningen, The Netherlands
+31 50 363 4336
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