[gmx-users] (no subject) - fluctuations
antonia_haha at hotmail.com
Tue Mar 24 09:14:17 CET 2009
So a I can either increase my system size or do some post precessing-smoothing...
Thanks for the ideas
> 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.
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
News, entertainment and everything you care about at Live.com. Get it now!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users