Dear Ray,
Thanks for taking a look at this.
I do have the ionic concentration set to 0.1 M.
MJ, if you need any files from me, please let me know I'd be happy to
supply them.
Best,
Jesper
On Oct 18, 2011 02:09 "Ray Luo, Ph.D." <ray.luo.uci.edu>
<ray.luo.uci.edu> wrote:
> Dear Jesper,
>
> If you don't have salt, you don't need to set iprob at all ... but I'm
> forwarding this to MJ to take a look as well.
>
> All the best,
> Ray
>
> On Mon, Oct 17, 2011 at 5:04 PM, Jesper Soerensen <lists.jsx.dk>
> <lists.jsx.dk> wrote:
> > Hi all,
> >
> > I am re-posting my question from mid last week in the hope that
> > someone
> > with the knowledge to help me missed it on the first look through. I
> > hope that is okay.
> >
> > Best regards,
> > Jesper
> >
> >
> > On Oct 12, 2011 21:42 "Jesper Soerensen" <lists.jsx.dk>
> > <lists.jsx.dk> <lists.jsx.dk>
> > wrote:
> >
> > > Hi all,
> > >
> > > I am trying to run a PB calculation without the Stern layer, thus
> > > setting this to zero.
> > >
> > > I had MMPBSA.py print out mdin files for me which I then edited to
> > > set
> > > iprob = 0.00
> > >
> > > When I run this calculation I get an error:
> > > PB Bomb in pb_read(): solvent probe cannot be smaller than ion
> > > prob
> > >
> > > But, this error does not make sense to me, becase the solvent
> > > probe
> > > (dprobe) is set to
> > > the default 1.4 and thus IS larger than 0.
> > > dprob = 1.400000
> > >
> > > Any thoughts on this would be appreciated.
> > >
> > > Best regards,
> > > Jesper
> > >
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> >
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Received on Tue Oct 18 2011 - 14:30:03 PDT
