Hi Bill,
Can you email me your input and prmtop/inpcrd file for the snapshot? MJ will
take a look ...
Ray
On Wed, Mar 9, 2011 at 12:07 PM, Bill Miller III <brmilleriii.gmail.com>wrote:
> I have been running some MM-PBSA calculations with a Nab program designed
> to
> perform the PB calculations. I have come across an error when running these
> calculations. When I run the program, an error occurs during frame 82 that
> is printed out to the screen:
>
> Cavity solvation energy 90.1798
> 61 91 127
> pb_fdfrc(): Atom out of focusing box 61 91 127
>
> This is reproducible when I re-run the same calculation. It always stops on
> this particular frame. However, when I run the exact same calculation on
> only frame 82, this error does not occur. I was curious if anyone else has
> come across this issue with nab? I assume this is a problem with how the
> code is written (specifically with regards to focusing) since the exact
> same
> calculation works for one frame, but dies when many frames are ran before
> it.
>
> I look forward to your response.
>
> Thanks,
> Bill
>
> --
> Bill Miller III
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-6715
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Received on Wed Mar 09 2011 - 12:30:04 PST
