AMBER Archive (2002)

Subject: regarding RESP run from gamess output (fwd)

From: amber_at_heimdal.compchem.ucsf.edu
Date: Mon Aug 26 2002 - 16:50:55 CDT

---------- Forwarded message ----------
Date: Thu, 22 Aug 2002 15:59:11 -0500
From: Anand Narayanan <an6640_at_tntech.edu>
To: amber_at_heimdal.compchem.ucsf.edu
Subject: regarding RESP run from gamess output

hi

   I would like to calculate the charges on a molecule using RESP from gamess
input. I found your suggestion and method to do it , I thank you for helping
out so many people like me.

 I have a specific question ? the RESP downloadable code available with your
answer in site
http://www.amber.ucsf.edu/amber/Questions/resp2.txt
can independently executed or I would want amber package(i dont have it) to
run the RESP code. I would appreciate if you would suggest me the way of
running the RESP code with the output files of gamess. I have two output files
1. output.txt and
2.PUNCH file
which one i should use as the data file for the resp and should I do any
modifications to the output file to execute the RESP ??

thanks for spending your valuable time in reading this mail and have a nice
day.

regards

anand