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> 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>
> 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 - 17:30:29 PDT
