AMBER Archive (2003)

Subject: AMBER: Resp Problem

From: Vikas Varshney (vikas_var_at_rediffmail.com)
Date: Tue Oct 07 2003 - 10:18:39 CDT

  Dear Amber Users, I am having a problem with using resp. I am trying to get point charges for my cluster of atoms. I got the ESP charges from Gaussian using iop(6/33=2). I ran esp.sh script on my gaussian output file to get esp.dat file as given in the 0README in /amber/src/resp/ directory. When I ran resp by creating an input file and with esp.dat, I got an output file in which there are no numbers but nan(not a number). I do not know why this happened. By cluster have 144 atoms (63 Aluminum and 81 oxygens). When I ran the same thing with smaller cluster 64 atoms, (28 Aluminum and 36 oxygens). I got the charges. Further, for 64 atoms, I am getting some strange charges, -ves on Aluminum and +ve on Oxygen. Is that possible. I will appreciate any kind of help. Many thanks, Regards, Vikas Varshney, Department of Polymer Science University of Akron, OHIO.

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