AMBER Archive (2005)

Subject: AMBER: RED: extra variable definition

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Sun Nov 20 2005 - 08:48:32 CST

Dear Amber users, Dear Francois
   I am trying to use RED with GAMESS... and I would like to modify the
way RED searches for the rungms executable and for the GAMESS scratch
directory. More precisely, I have a customized rungms executable which
should always be run from the working directory ($WORKDIR given by pwd)
and also the scratch directory should always be $WORKDIR/scratch.
  I tried to implement this in the RED code by defining a new variable
$WORKDIR=system("pwd");. Then I changed $rungms from 'which rungms" to
"$WORKDIR/rungms" (see line 194) and $scrpath to "$WORKDIR/scratch".
However, when I run RED, the variable $WORKDIR is not initialized such
as that for instance $rungms will be equal to 0/rungms ..... Then I
tried to define the $WORKDIR in different places in the RED code (such
as in the beginning of the program (immediately after $start= time();)
main program or in sub Verification .... and so on. The result was
always the same...)
  So the question is how can I define this $WORKDIR variable in RED and
then tell RED that $rungms=$WORKDIR/rungms and $scrpath=$WORKDIR/scratch.

Best wishes
vlad 

-- 

          Dr. Vlad Cojocaru
          EML Research gGmbH
          Molecular and Cellular Modeling Group
          Villa Bosch
          Schloss-Wolfsbrunnenweg 33
          69118 Heidelberg
          Germany
          Phone: +49-6221-533266
          Fax: +49-6221-533298
          e-mail: Vlad.Cojocaru_at_eml-r.villa-bosch.de
          <mailto:Vlad.Cojocaru_at_eml-r.villa-bosch.de>
          Additional info: my home page
          <http://projects.villa-bosch.de/mcm/people/cojocaru/>

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