AMBER Archive (2009)

Subject: [AMBER] resp charge

From: R. A. (rabedi72_at_mail.com)
Date: Tue May 19 2009 - 21:35:25 CDT

Dear Users

I m using tutorial A1 for deriving charge. I optimized my structure using GAMESS-US. Now I m trying to calculate ESP using the esp.sh which is in the tutorial but the command doesnt work for my system as I dont have XL fortran. I m using linux with f77. Any suggestion or idea to modify this scripts for my usage. I m new in programming and I ll be appreciated any help. Thank you so much in advance.

#!/bin/csh
xlf /usr/local/apps/amber8/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 

-- 
Be Yourself @ mail.com!
Choose From 200+ Email Addresses
Get a Free Account at www.mail.com

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber