On Thu, Jun 24, 2010 at 10:22 AM, case <case.biomaps.rutgers.edu> wrote:
> On Thu, Jun 24, 2010, Ashutosh Shandilya wrote:
>
> > But the kinetic energy is showing zero.
> > A V E R A G E S O V E R 1 S T E P S
>
> Note that you only averaged over 1 step -- to save time, pmemd only
> accumulates averages and rms fluctuations when it prints things out. You
> can control this with the ene_avg_sampling variable.
>
> Since you averaged only over 1 step, there are no fluctuations, and all
> the RMS fluctuations printed are zero:
>
Ah, I missed that. Otherwise I'd expect SOME fluctuations to be there
(especially for temperature), though it wouldn't surprise me for them to be
quite small. I didn't think to look at that because I think sander averages
every step if I'm not mistaken.
>
> > R M S F L U C T U A T I O N S
> >
> >
> > NSTEP = 2500 TIME(PS) = 150.000 TEMP(K) = 0.00 PRESS =
> 0.0
> > Etot = 0.0000 EKtot = 0.0000 EPtot = 0.0000
>
> ....dac
>
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Jun 24 2010 - 07:30:08 PDT
