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:
> 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 24 2010 - 07:30:07 PDT
