Hi Amber users,
I tried to convert the ESP charges calculated by Gaussian 03 to the format that RESP program (supplied with Amber10) can read. But I do not know how to design the esp.sh script ( written below ) for my Amber10 package.
xlf /usr/local/apps/amber9/src/resp/readit.f
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
Kindly help me out.
With regards
Thank you
Gunajyoti
NEH University
India
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Received on Wed Oct 07 2009 - 04:00:02 PDT
