[CPMD-list] Vizualization - again

[Axel Kohlmeyer]

On Mon, 18 Apr 2005, Przemyslaw Dopieralski wrote:

PD> :) hello
PD> 
PD> Still me.
PD> 
PD> AK> the example is just a demontration, that you have to adapt to your
PD> AK> specific needs. if you want to get the same or a similar
PD> visualization,
PD> AK> you can download the nh3-pimd.vmd script, change the line
PD> 
PD> AK> mol new {nh3-pimd.xyz} type xyz waitfor all
PD> 
PD> AK> so it corresponds to the filename of your trajectory and then
PD> AK> load the modified vmd script via 'File->Load State...'.
PD> 
PD> 	OK. I did it many times, but it didn't work.
PD> 	"Unable to load file ...". I changed type, name...
PD> 
PD> 	but I found that in my new trajectory with X there are additional columns
PD> 	- probably with gradients. In example nh3-pimd.xyz there is only 3 columns
PD> 	and in my new trajectory I've got 6 columns.

can you please outline the steps you have done to 
convert the trajectory to .xyz, and/or describe how you load it
into VMD and perhaps also post a small sample of the file, so
i could check it out myself.

regards,
	axel.

PD> 
PD> regards,
PD>     przemek
PD> 
PD> _______________________________________________
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PD> http://cpmd.org/mailman/listinfo/cpmd-list
PD> 
PD> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.