AMBER Archive (2001)

Subject: Gaussian 98 to RESP

From: Sophia Kondratova (x357l_at_unb.ca)
Date: Tue Nov 06 2001 - 13:04:59 CST

Hello,

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 esp.sh

#!/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

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

a.out: Command not found.

shows up

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

Any help would be appreciated.

Sophia Kondratova
Chemistry Graduate Student
University of New Brunswick
Fredericton, Canada