Gaussian 98 to RESP

From: Sophia Kondratova <>
Date: Tue 6 Nov 2001 15:04:59 -0400


I am trying to calculate partial charges. For this I need to first create an
gaussian .out file and then convert it to a file recognizable by amber.
Following amber documentation I have created the executable called

f77 ~/readit.f >& /dev/null
grep "Atomic Center " $1 > a
grep "ESP Fit" $1 > b
grep "Fit " $1 > c
rm -f a b c a.out readit.o

but when I try to run the script with my gaussian output file, the error

a.out: Command not found.

shows up

I think that there is something wrong with the code in the file.

Any help would be appreciated.

Sophia Kondratova
Chemistry Graduate Student
University of New Brunswick
Fredericton, Canada
Received on Tue Nov 06 2001 - 11:04:59 PST
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