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.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Oct 07 2003 - 21:53:01 PDT
