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
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 23 2016 - 11:00:05 PST
