Hi Davide –
The best way to assess this is to perform a series of calculations with increase “dime” values.
Pacific Northwest National Laboratory
From: Davide Mercadante [mailto:email@example.com]
Sent: Tuesday, March 22, 2011 3:12 PM
Subject: [Apbs-users] Checking convergence of the energy with the grid spacing
Dear APBS users,
I apologize in advance if my will be a stupid question.
I am just wondering how to check if the electrostatic binding energy calculated has converged with the grid spacing used.
There are some parameters in the log file (io*.mc file) that I can check to understand about the convergence?
Thanks in advance for your help.
Davide Mercadante - PhD student -
Department of Chemistry
The University of Auckland
Rm 438 ext. 89171
1142 Auckland, New Zealand