You must have unequal grid spacings in your APBS input file. Can you please send the input file?
Pacific Northwest National Laboratory
From: dhmallon [mailto:dhmallon@...]
Sent: Monday, May 20, 2013 11:12 AM
Subject: Re: [apbs-users] Having problem with changing output type to UHBD
On Wednesday, 27 June 2012 19:44:00 UTC+1, bbeng wrote:
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.