Hi!
If I can add something here...
We have had a similar problem about a year ago.
As I looked into our old scripts, I can answer your question, Adrian, and
te answer is: no, we didn't. We had nscm = 0.
But in our case this effect was observed after about 40th ns.
Best regards
Karolina
2016-11-23 19:48 GMT+01:00 Adrian Roitberg <roitberg.ufl.edu>:
> Hi Dave
>
> I presume you did not enable nscm?
>
> Adrian
>
>
>
> On 11/23/16 11:44 AM, David A Case wrote:
> > OK: late-onset dementia is fuzzing my brain. Here is corrected info on
> > the problem I recently saw with a protein-water simulation. Parameters
> > were ntt=1, tautp=100., dt=0.001. [In my experience, short time steps
> are
> > needed to get reasonable energy stability in NVE.]
> >
> > RMS vs time is in the attached plot. The correction from my previous
> post is
> > that the bad behavior happens at 0.8 microsec, not 8 microsec. Another
> > caveat: I plan to re-run with ntt=0, to get more evidence that ntt=1 is
> really
> > to blame, but to me it looks likely.
> >
> > ...dac
> >
> >
> >
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> --
> Dr. Adrian E. Roitberg
> University of Florida Research Foundation Professor.
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
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Received on Wed Nov 23 2016 - 11:30:02 PST
