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Date: Wed, 01 Aug 2001 09:40:40 +0100
From: Mark Forster <mforster:~at~:nibsc.ac.uk>
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To: Danilo Gonzalez <fgonzale # - at - # lauca.usach.cl>, chemistry # - at - # ccl.net
Subject: Re: CCL:InsightII/UNIX
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Dear Danilo

I am not sure if you can do it with a Unix command, but below is an
insightII BCL script (get_frame.log) that extracts a single frame
(number 51 in this example) from a history file and writes out a
PDB file called frame.pdb. You will need to substitute in the names
of your own molecule files.

If you do not want graphics you can run insightII with the
command
        insightII -at
then type
        source get_frame.log
at the command line.

If you set a Unix environment variable as follows
    setenv INSIGHT_INIT_LOCAL get_frame.log
Then when insightII starts up the script will be automatically
run, the single frame extracted and insightII will exit.

Hope this helps.

Mark


---get_frame.log-----
Get Molecule Archive Frame 1 bdglc0.car BDGLC0 -Reference_Object
Analysis
Get Trajectory bdglc0.his BDGLC0 -Load_Velocities -Load_Pressure -Load_Cell
Range 1 end 1
Conformation Trajectory Frame 51
Put Molecule PDB BDGLC0 frame.pdb -Transformed -Displayed -Insight_Style
-Write_PSF
quit on
--------------------

Danilo Gonzalez wrote:

> Hi All!
>
> I'm working with InsightII and Discover. Anybody know how can I take
> only one conformation from a history file (*.his) using only UNIX
> command? (don't using display mode), if is possible
>
> Thanks a lot!
>
> Dr. Danilo Gonzalez
> University of Santiago of Chile
> Faculty of Chemistry and Biology
> Casilla 40, Correo 33, CHILE.
>
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--

  Dr Mark J Forster Ph.D.
  Principal Scientist
  Informatics Laboratory
  National Institute for Biological Standards and Control
  Blanche Lane, South Mimms,
  Hertfordshire EN6 3QG, United Kingdom.

  Tel  +44 (0)1707 654753
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