AMBER Archive (2005)

Subject: Re: AMBER: RED: extra variable definition

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Tue Nov 22 2005 - 08:26:49 CST


Dear Francois,
   This time it worked nicely ....I was sure that chomp would make a
difference after I analyzed the output from your first suggestion ...
Thanks
Vlad

FyD wrote:

>Quoting Vlad Cojocaru <Vlad.Cojocaru_at_eml-r.villa-bosch.de>:
>
>
>
>> The solution that you gave me kills GAMESS for some reason ....
>>
>>
>
>I quickly continued a little:
> #-------------------------------------------------------------------
> #------------- 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";
>
>I get "rungms = /home/fyd/RED-TEST/TEST-RED-II/rungms"
>I work in /home/fyd/RED-TEST/TEST-RED-II/ with RED-vII.pl & rungms in this
>directory...
>
>Now I do not know where are your "gamess.X?.x" & "ddikick.x"...
>
>So I get:
> * Software checking *
>rungms [ OK ]
>gamess.X?.x [ NOT FOUND ]
>ddikick.x [ NOT FOUND ]
>resp [ OK ]
>
>regards, Francois
>
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-- 

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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