AMBER Archive (2009)

Subject: [AMBER] REd program!

From: R. A. (rabedi72_at_mail.com)
Date: Tue Apr 28 2009 - 23:37:38 CDT

Dear users

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

I m using csh shell which is look like this after setting up everything;

#tcltk
set path = ($path /usr/local/tcltk/tcl8.5.6/bin)
                                                                                
#gamess
setenv ERICFMT /usr/local/gamess/ericfmt.dat
set GMSPATH=/usr/local/gamess
setenv GAMESSdir /usr/local/gamess
alias gms '/usr/local/gamess/rungms'
setenv resp /usr/local/amber8/exe/resp
setenv SCR /usr/local/QM_SCR
setenv GAMESS_SCRDIR /usr/local/QM_SCR
setenv SOFT /usr/local
set path = ($path $SOFT/gamess $SOFT/resp)

Any idea or suggestion?...Thank you so much in advance.
Rosa
                                                                                 

-- 
It's News. It's Reviews. It's Interviews. It's Free. What Are You Waiting For?
www.movieline.com

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber