The scripts on the amber webpage were only ever
meant to apply to the Unix version of the Gaussian
program. We have no plans to deal with G98/Windows.
jim
On Wed, 21 Nov 2001, David Case wrote:
> On Mon, Nov 19, 2001, Sophia Kondratova wrote:
>
> Please send questions about Amber to the entire list,
> <amber_at_heimdal.compchem.ucsf.edu>, and not to me personally. I have
> never used this script, but others may be able to help.
>
> I am forwarding your message to the list.
>
> ...good luck....dac
>
>
> >
> > I have sent this message to you already, but I am not sure if you have
> > received it or not. If you cannot help me maybe you know of someone that
> > could, because I cannot seem to convert the Gaussian file to the proper format
> > that amber can use.
> >
> > I am trying to calculate RESP charges with the help of Gaussian 98 (Windows
> > version).I have posted this email to the amber list and I did get responces
> > but I am still having trouble with converting my gaussian file to a resp input
> > file.
> >
> > The esp.sh file that I have I think is correct
> >
> > #!/bin/csh
> > f77 ~/readit.f >& /dev/null
> > grep "Atomic Center " $1 > a
> > grep "ESP Fit" $1 > b
> > grep "Fit " $1 > c
> > ./a.out
> > rm -f a b c a.out readit.o
> >
> >
> > because I did each command seperately and the script did create a.out, a, b,
> > c, (grepped the right stuff), and even an empty esp.dat but when I try to run
> > ./a.out, the following error message appears
> >
> > enter natom,nesp: startio: error in format
> > apparent state: unit 5 (unnamed)
> > last format: (2i)
> > lately reading sequential formatted external IO
> > Abort (core dumped)
> >
> > I suspect there must be something wrong with the readit.f file. I am attaching
> > it. Either that or the windows gaussian output file cannot be converted to a
> > resp readable file.
> >
> > Any help would be appreciated
> >
> > Sophia Kondratova
> > Chemistry Graduate Student
> > University of New Brunswick
> > Fredericton, Canada
> >
>
>
----------------------------------------------------------------------------
James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email) caldwell_at_heimdal.ucsf.edu
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Received on Wed Nov 21 2001 - 11:47:05 PST
