[AMBER] RESP fit calculation

From: Valerie Fako <vfako.iupui.edu>
Date: Thu, 10 Jun 2010 14:07:58 -0400

Hello everyone,

I am trying to run a RESP fit calculation for a ligand that has 111 atoms
and 182968 ESP fit centers. I am able to convert gaussian03 ESP data to
RESP format just fine, but in the esp.dat file that I generate, I need to
manually enter the number of ESP fit centers, because it seems that the
program doesn't recognize more than 5 digits for ESP fit centers. I am then
able to run the RESP calculation successfully, but when examining the
resp.out file, it tells me that the total number of esp points is 18296. My
question is: does the program recognize that there are indeed 6 digits for
the esp points, but it only records 5 in the output file, or is the program
calculating the charges for my molecule as if there are only 18296 fit
centers, instead of 182968? If the latter is the case, any idea how I can
work around this issue? Any help would be greatly appreciated.

Thank you,

Valerie Fako
Department of Pharmacology
Indiana University School of Medicine
AMBER mailing list
Received on Thu Jun 10 2010 - 11:30:04 PDT
Custom Search