Hello –

 

I would recommend comparing the range of your surface points with the range of coordinates from the “fgcent” and “fglen” settings in your APBS input file.

 

Thanks,

__________________________________________________
Nathan Baker
Pacific Northwest National Laboratory
Tel:  509-375-3997
http://nabaker.me

 

From: Heng Yang [mailto:daisyang095@gmail.com]
Sent: Friday, January 06, 2012 10:17 AM
To: Baker, Nathan
Cc: apbs-users@googlegroups.com
Subject: APBS multivalue getting nan value on the output

 

Hi,Dr.Baker,

 

Thanks for the previous help.

Recently I am working on the multivalue tool to map the electrostatic potential of the Atoms onto the surface 

points. The surface points are generated from msms, and the dx potential file is generated from APBS.

 

for the output file, I got NAN values for most of the surface points,  I wonder if it is due to the range of dx grid or something.

could you give me some hints on this ? and also about how to set up  the correct grid size and the grid center for a specific protein ?

attach is the io.mc and the surface points file.

Thanks

 

Heng