Re: [Apbs-users] Vpmg_fillco warnings

[Nathan B. <ba...@bi...>]

Hello --

This is not normal.  However, we'll need more information (input and PQR files) in order to debug this.

Thanks,

Nathan

On Apr 21, 2010, at 12:19 PM, Jiao, Dian NMN (-EXP) wrote:

> Hi all,
> 
> I was calculating the solvation free energy of a ion-water cluster. There are two ions and 4 waters total.
> 
> I got the following warnings while running apbs:
> Vpmg_fillco:  Atom #3 at (-3.369, 0.307, -1.068) is off the mesh (for cubic splines!!) (ignoring this atom):
> Vpmg_fillco:    xmin = -3.20409, xmax = 3.19591
> Vpmg_fillco:    ymin = -2.58476, ymax = 3.81524
> Vpmg_fillco:    zmin = -3.20165, zmax = 3.19836
> 
> Is this normal? Should I trust the result if I see such warnings?
> 
> Thanks
> 
> Dian
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--
Nathan Baker (http://www.nabgroup.org)
Associate Professor, Dept. of Biochemistry and Molecular Biophysics
Director, Computational and Molecular Biophysics Graduate Program
Center for Computational Biology, Washington University in St. Louis