From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Sep 15 2011 - 10:38:16 CDT

On Thu, 2011-09-15 at 09:25 -0400, Goldsmith, Jacob wrote:
> I echo yes, but you might want you output frequency to be small to get a smooth function ... say 1-20 fs should do it.

i disagree. those frames are highly correlated and thus do not
contribute much to the accuracy, but dumping such many frames
is a waste of disk space and time. frames spaced 1ps apart are
frequent enough. the smoothness of the g(r) also depends on the
number of selected atoms and the structural features.

cheers,
    axel.

> -Jacob
> ________________________________________
> From: owner-vmd-l_at_ks.uiuc.edu [owner-vmd-l_at_ks.uiuc.edu] On Behalf Of Axel Kohlmeyer [akohlmey_at_gmail.com]
> Sent: Wednesday, September 14, 2011 12:51 AM
> To: siladitya mukherjee
> Cc: vmd-l_at_ks.uiuc.edu
> Subject: Re: vmd-l: RDF calculation for production steps
>
> On Tue, Sep 13, 2011 at 4:15 PM, siladitya mukherjee
> <mukherjeesiladitya_at_gmail.com> wrote:
> > Hi,
> > I am running a simulation with 2500000 number of timesteps but I want to
> > calculate the RDF only for the production steps, may be for last 500000 or
> > 1000000 timesteps. Is it possible to do that in VMD?
>
> yes. certainly.
>
> axel.
>
> > Regards,
> > Siladitya
>
>
>
> --
> Dr. Axel Kohlmeyer
> akohlmey_at_gmail.com http://goo.gl/1wk0
>
> Institute for Computational Molecular Science
> Temple University, Philadelphia PA, USA.
>