[gmx-users] questions regarding cutoff, charge groups, thermocouple and equlibration
hmkvsri at gmail.com
Mon Mar 7 13:16:07 CET 2011
On Sat, Mar 5, 2011 at 12:46 PM, Mark Abraham <mark.abraham at anu.edu.au>wrote:
> Assessing equilibration of an observable requires observing for a great
> deal longer than the time scale of the intrinsic variability of that
> observable. Only then can you assess whether any change in the value of that
> observable can be regarded as a property of equilibrium, or an artefact
> during the journey toward equilibrium. Different observables have different
> such time scales - total energy equilibrates within a few tens of
> picoseconds normally and it is easy to observe convergence because the
> fluctuations are small compared with the value. The pressure might not take
> that much longer to equilibrate, but its large fluctuations make it harder
> to assess convergence. So you need to assess to which category Rg belongs.
> With Regards
Thank you Sir for the suggestions.
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