[gmx-users] (no subject) - fluctuations

[David van der Spoel]

Antonia V. wrote:
> Hello,
> 
> So a I can either increase my system size or do some post 
> precessing-smoothing...

If you elaborate on which properties you are interested in it may be 
possible to come up with more tips.
> 
> Thanks for the ideas
> Antonia
> 
>  > Date: Tue, 24 Mar 2009 11:39:19 +1100
>  > From: Dallas.Warren at pharm.monash.edu.au
>  > Subject: RE: [gmx-users] (no subject) - fluctuations
>  > To: gmx-users at gromacs.org
>  >
>  > > > Is there a way to reduce the fluctuations of the properties
>  > > calculated
>  > > > 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.
>  >
>  > Catch ya,
>  >
>  > 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
>  > a nail.
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se