Hi Brian,
you can get the actual APBS grid parameters used in the calculation by
setting apbs_print to 2 or higher. If you want to see what APBS is using
for the multigrid setup set apbs_debug to 1.
Best,
Robert
On Tue, Jul 22, 2014 at 12:55:47PM -0400, Brian Radak wrote:
> I have some experience with apbs on its own, and I know that it naturally
> has to adjust the grid dimensions in order to satisfy certain constraints
> in order to do multigrid calculations. However, for sander.APBS the output
> in mdout does not seem to reflect these changes (although some degree of
> output is sent to stdout). As such, it is difficult to know after the fact
> what grid apbs actually used for the calculation. Is this just a
> consequence of the workflow or can this be "fixed"?
>
> Thanks,
> Brian
> --
> ================================ Current Address =======================
> Brian Radak : BioMaPS
> Institute for Quantitative Biology
> PhD candidate - York Research Group : Rutgers, The State
> University of New Jersey
> University of Minnesota - Twin Cities : Center for
> Integrative Proteomics Room 308
> Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
> Department of Chemistry : Piscataway, NJ
> 08854-8066
> radak004.umn.edu :
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Received on Tue Jul 22 2014 - 21:00:02 PDT
