Hello –

 

You must have unequal grid spacings in your APBS input file.  Can you please send the input file?

 

Thanks,

 

--

Nathan Baker

Pacific Northwest National Laboratory

+1-509-375-3997

http://nabaker.me

 

From: dhmallon [mailto:dhmallon@gmail.com]
Sent: Monday, May 20, 2013 11:12 AM
To: apbs-users@googlegroups.com
Subject: Re: [apbs-users] Having problem with changing output type to UHBD

 

bump?

On Wednesday, 27 June 2012 19:44:00 UTC+1, bbeng wrote:

Hi guys,

 

When I change in the 'Write' comand in the elec section the output type to 'uhbd', for example:

write pot uhbd pot

I'm getting the following error when running APBS:

Vgrid_writeUHBD: can't write UHBD mesh with non-uniform spacing

 

Have any of you seen this error?

Do you know what is this error and how can I resolve it?

I must mention that leaving the write command as PDB2PQR originally generates (with the dx format) works just fine, and I get a grid output as expected.

 

Attached are the pqr file, the original *.in file that was created by PDB2PQR (version 1.8) and the modified *.in file (changed the 'Write' command to support UHBD format).

Thanks for your help.