VMD-L Mailing List

From: Goldsmith, Jacob (jgoldsmith_at_uky.edu)
Date: Thu Sep 15 2011 - 08:25:20 CDT

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.

-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.