Re: [AMBER] more on the Berendsen thermostat

From: Adrian Roitberg <>
Date: Wed, 23 Nov 2016 11:48:49 -0700

Hi Dave

I presume you did not enable nscm?


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
AMBER mailing list
Received on Wed Nov 23 2016 - 11:00:05 PST
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