AMBER Archive (2009)

Subject: [AMBER] using RESP program

From: gunajyoti das (guna_das78_at_yahoo.co.in)
Date: Wed Oct 07 2009 - 05:30:27 CDT

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.

#!/bin/csh
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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