mgoette at mpi-bpc.mpg.de
Tue Sep 6 12:40:01 CEST 2005
I don't understand your question, it seems.
If your forcefield-files contain dummy atoms, the topology file still
doesn't. And thats also true for the gro-file.
If you want to use dummies, they have to be included in the pdb-file, or
you have to add them manually in the gro-file and the topology later.
GROMACS is a really fine tool, but the "Do-whatever-I-mean"-function
isn't included yet...
The way to use GROMACS best is:
pdb2gmx with your PDB-file (including Dummies)
then, you get the topology and the gro-file (including dummies).
Then use editconf to generate the box, fill it with water by genbox and
add counter ions...then use grompp to generate your tpr-file.
Even, if you have a topology file with dummies, GROMACS needs the
positions of the dummies and they are in the gro-file. If you don't have
any dummy-positions, just parameters for bonds, etc., GROMACS can't
guess them, I suppose.
The quotes are just quotes...first, I think no one really cares about
them and second: I you don't like them, don't use Gromacs...;)
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
> i am new to gromacs. i must say thanks to the
> developers of this program. it's simply great!
> 1) my *.pdb file does not contain dummy atoms
> (dummies) but my forcefield does. In my *.itp file, i
> put the definition for all atoms including the
> dummies. i used "editconf" to get a *.gro file but
> this does not contain the dummies. How can i use the
> program "grompp" without getting errors since there
> are dummies in my *.itp file which are not in *.gro?
> i hope i do not have to edit the *.pdb file and put
> the dummies in there.
> 2) is there a way to turn of the silly quotes that the
> programs write when they finish? Some of them seem to
> be quite offensive. I tried getting rid of the
> "gurgle.dat" file but then "ngmx" crashes when i try
> to use it. Or is there a way to create my own
> thanks a lot for any help.
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