AMBER Archive (2005)

Subject: Re: AMBER: RED: extra variable definition

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Nov 22 2005 - 03:34:33 CST

Quoting Vlad Cojocaru <Vlad.Cojocaru_at_eml-r.villa-bosch.de>:

> The solution that you gave me kills GAMESS for some reason ....

I just continued a little. Here is what I got:
   #-------------------------------------------------------------------
   #------------- GAMESS - Gaussian - verifications -------------------
   #-------------------------------------------------------------------
   print "\n\t\t * Software checking *\n";
   $verif=1;
   system ('echo $PWD > .toto');
   open(TMP,"<.toto"); foreach(<TMP>){ $vlad=$_; } close(TMP);
   system ("rm .ttt");
   # print "WORKDIR = $vlad\n";
   chomp($vlad=$vlad);

   if($QMSOFT eq "GAMESS"){ #------ GAMESS ------
        #open(STDERR,">/dev/null");# To change stdout
        #open(STDOUT,">/dev/null");
        chomp($rungms="$vlad/rungms"); #--- rungms ---
        print "rungms = $rungms\n";
        #open(STDOUT,">&OLDSTDOUT");

> There is a simple solution that I wanted to avoid but that works fine
> and I guess I will go on like that .. I just set $rungms="./rungms" and
> $scrpath="./scratch"....I wanted to avoid this because I am trying to
> set up RED+GAMESS such as to be used by all my department .... and I
> thought that it is better to define a $WORKDIR and then introduce some
> warnings in case ./scratch is not found or ./rumgms is not found .....
> But I did that by building a RED-vII.sh file which executes RED only if
> ./rungms and ./scratch are present ....
> Now everything works fine ...thanks for help anyway ...
>
> Best
> 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/>
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
> 

-- 
 * F.-Y. Dupradeau *
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
       ****
http://www.u-picardie.fr/labo/lbpd/FyD.htm
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu