Hi,
in 'readit.f',line 45 change format from:
read (5,'(2i)')i,j
to
read (5,*)i,j
and recompile 'readit.f'. It works well on SuSE-linux (g77 2.95.2).
Filip
----------------------------------------
Mgr. Filip Ryjacek
filip.ryjacek_at_jh-inst.cas.cz
Center for Complex Molecular systems and Biomolecules
J. Heyrovsky Institute of Physical Chemistry
Dolejskova 3
Prague 8, 182 23
-----------------------------------------
Dne st?eda 21 listopad 2001 20:47 jim caldwell napsal(a):
> 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
> 513 Parnassus Avenue
> University of California
> San Francisco, CA 94143-0446
> ---------------------------------------------------------------------------
>-
--
Received on Thu Nov 22 2001 - 02:03:06 PST
