Re: CCL:InsightII/UNIX

From: Mark Forster <mforster |-at-| nibsc.ac.uk>
Subject: Re: CCL:InsightII/UNIX
Date: Wed, 01 Aug 2001 09:40:40 +0100
 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
   FAX  +44 (0)1707 646730
   E-mail  mforster |-at-| nibsc.ac.uk