Re: Gaussian to Amber

From: David Case <>
Date: Wed 21 Nov 2001 10:39:43 -0800

On Mon, Nov 19, 2001, Sophia Kondratova wrote:
Please send questions about Amber to the entire list,
<>, 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 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
Received on Wed Nov 21 2001 - 10:39:43 PST
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