Hi Davide –

 

The best way to assess this is to perform a series of calculations with increase “dime” values.

 

Thanks,

__________________________________________________
Nathan Baker
Pacific Northwest National Laboratory
Tel:  509-375-3997

http://signatures.pnl.gov

 

From: Davide Mercadante [mailto:dmer018@aucklanduni.ac.nz]
Sent: Tuesday, March 22, 2011 3:12 PM
To: apbs-users
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.

Regards,
Davide

--
Davide Mercadante - PhD student -
Department of Chemistry
The University of Auckland
Rm 438 ext. 89171
1142 Auckland, New Zealand