[gmx-users] questions regarding cutoff, charge groups, thermocouple and equlibration

Kavyashree M 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.
> Mark
> With Regards

Thank you Sir for the suggestions.

With Regards
M. Kavyashree
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110307/8859ae58/attachment.html>

More information about the gromacs.org_gmx-users mailing list