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
Received on Tue Nov 06 2001 - 11:04:59 PST
