Re: Writing 3 subsequent timesteps to the DCD file

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Apr 07 2009 - 07:45:54 CDT

On Tue, Apr 7, 2009 at 6:24 AM, Mert Gür <gurmert_at_gmail.com> wrote:
> Hi everyone!
>
> I want to write the coordinates of 3 subsequent time frames into my DCD
> file.
>
> For example
>
> Lets say I have a DCD writing frequency of every 100th step. Hence I am
> writing the coordinates for the 100.time step and then for the 200.
> timestep......
>
> But what I need to do is to write my coordinates for the 100., 101, 102.
> timesteps and then for the 200., 201, 202. time step and then again for the
> 300., 301. ,302, timesteps and so on...
>
> Can I do that?

sure. all you have to do is to modify the source code accordingly
and generate your own special version of namd.

cheers,
   axel.

>
> Any suggestion or even alternative ways to do that would be of big help to
> me.
>
> Best,
> Mert
>
> Center for Computational Biology and Bioinformatics
> Koc University
> Sariyer 34450, Istanbul, Turkey
>

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
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