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>
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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Received on Mon Oct 17 2011 - 17:30:03 PDT
