On Thu, 2012-03-29 at 11:47 -0700, Ross Walker wrote:
>
> Do you have examples of real systems where you see vlimit issues beyond the
> first few hundred picoseconds or so? I have never run anything that had
> vlimit errors that didn't explode. I've never seen one appear in the middle
> of a run. Only at the beginning and then the system always died a horrible
> death regardless of the vlimit error.
What about the issues those GLYCAM folks ran into? The transient H-O
collapse caused by lack of VDW radii on the H atoms.
I've also seen simulations in our groups (involving ammonium ions in
explicit solvent) blow up at random points in a simulation, so it's not
unheard of.
I would say that it often indicates something is slightly amiss and
should be fixed, but I've definitely seen it happen.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Mar 29 2012 - 12:30:04 PDT
