AMBER: running_RED-III

From: Karol Kaszuba <>
Date: Wed, 18 Jul 2007 21:02:10 +0200


   I have a couple of questions related to RED-III execution:

   1) I have installed resp, gamess(the newest one) and RED-III.
      I checked resp and gamess - I put them in my path, I tested them (I am
      using BASH shell)- they work.
      In the RED-II manual it is wrote that I have to modify the ".cshrc" file
      to "run GAMESS, and "RESP program.
      First question - I am not using .cshrc so I don't have to modify .cshrc
      to run these programs under RED-III ?

   2) I modifed three lines in rungms as it is recommended in RED-II manual
      setenv IRCDATA $SCR/$JOB.irc
      setenv INPUT $SCR/$JOB.F05
      setenv PUNCH $SCR/$JOB.dat.
   3) I used Ante_RED for p2n file generation - I checked the Ante_RED.log -
      without any errors, I edited p2n file as it is recommended in RED-III
   4) I executed (as it is recommended in RED-III tutorial) and I
      noticed an error:
      "DO NOT RUN THIS SCRIPT AS ROOT" so I modified the script -
      I deleted lines:
        if($< == 0){ print "\n\t\tERROR: DO NOT RUN THIS SCRIPT AS ROOT!\n\n";
         if($XRED eq "ON"){ print "\t\tPress Enter to exit.\n\n"; <STDIN>; }
      - and I tried again - this time "Verifications of variables" passed
        without any errors but I noticed the second error:
        "The initial P2N file can not be found".
       I checked everything, I read carefully RED-III tutoriall, RED-II manual
       and I didn't find any clue.
       I would like to ask if someone know what I am doing wrong and how to
       solve this problem.
       Thank you in advance,
       Karol Kaszuba



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Received on Sun Jul 22 2007 - 06:07:13 PDT
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