Re: [AMBER] Fwd: V limit

From: Jason Swails <>
Date: Thu, 29 Mar 2012 15:04:41 -0400

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 M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
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Received on Thu Mar 29 2012 - 12:30:04 PDT
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