[gmx-users] (no subject) - fluctuations
Dallas B. Warren
Dallas.Warren at pharm.monash.edu.au
Tue Mar 24 01:39:19 CET 2009
> > Is there a way to reduce the fluctuations of the properties
> > with g_energy?
> Fluctuations scale as 1/sqrt(N) where N is the number of
> molecules. So
> the answer is yes.
Depending on what you actually want to do, some smoothing of the data
may be what you are after. One way of doing this is taking some points
before and after a time, then averaging them all together.
Dr. Dallas Warren
Department of Pharmaceutical Biology and Pharmacology
Pharmacy and Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at pharm.monash.edu.au
+61 3 9903 9167
When the only tool you own is a hammer, every problem begins to resemble
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