RE: Regenerating a .dcd file

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Tue Mar 09 2010 - 07:31:51 CST

How could such a method exist? The dcd contains the coordinates of all the
atoms at every timestep (well, every 1000 timesteps or so), one of the
reasons it is the largest file output by the simulation. There's no way
this data can be "regenerated" from any smaller data set.

 

From: Rabab Toubar [mailto:rtoubar_at_yahoo.com]
Sent: Tuesday, March 09, 2010 7:28 AM
To: JC Gumbart
Cc: namd-l
Subject: Re: namd-l: Regenerating a .dcd file

 

Yeh, I know this is one way of doing it, bt I was thinking of a less time
consuming method :) ... Is it possible?

Rabab Toubar

--- On Mon, 3/8/10, JC Gumbart <gumbart_at_ks.uiuc.edu> wrote:

From: JC Gumbart <gumbart_at_ks.uiuc.edu>
Subject: Re: namd-l: Regenerating a .dcd file
To: "Rabab Toubar" <rtoubar_at_yahoo.com>
Cc: "namd-l" <namd-l_at_ks.uiuc.edu>
Date: Monday, March 8, 2010, 8:14 PM

There is a way - run the simulation again.

 

On Mar 8, 2010, at 2:02 PM, Rabab Toubar wrote:

Hi,

I searched the namd mailing list for a how to regenerate a .dcd file but
found all posts concerned with generating .coor, .vel, or .xsc

Any suggestions on how to get the dcd file may be from the same file
mentioned above?

Thanks in advance

Rabab Toubar

 

 

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