AMBER Archive (2009)

Subject: Re: [AMBER] REd program!

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Apr 29 2009 - 08:53:12 CDT

Dear Rosa,

> I m trying to access to q4md-force field tools mailing list (RED)
> but it doesnt work it seems.

Did you register ? What did you do ?

> I m trying to use RED to derive charge for my structure. I have
> RED, Gamess-us, and resp (AMBER 8.0). I prepare the file.inp using
> Ante_Red and then sent it for optimization using Gamess. Later on,
> I should use RED for charge derivation but I got this error
> regarding to my RED;
>
> * Operating system *
> Linux localhost.localdomain 2.4.20-8smp #1 SMP Thu Mar 13 17:45:54
> EST 2003 i686 i686 i386 GNU/Linux
>
> ERROR: Select GAMESS-US, PC-GAMESS or Gaussian

With R.E.D.-III you had to choose between "GAMESS" or "GAUSSIAN" for
the $QMSOFT variable (case insensitive).

With R.E.D.-III.x you have now to choose between "GAMESS-US",
"PC-GAMESS" or "GAUSSIAN" for the $QMSOFT variable (case insensitive).

regards, Francois

[fyd_at_lynx RED-III.2-Tools-Files]$ tail -35 RED-vIII.2.pl

$QMSOFT = "GAMESS-US"; # "GAMESS-US", "PC-GAMESS", or "GAUSSIAN"
                           # is used in QM calculations

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