VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Apr 26 2011 - 11:02:48 CDT

Hi,
  There's not an existing tool to do this, and I'm not sure that the
associated DCD file and NAMD console output contain enough information
to recreate the lost .xsc file. If the data in the .xsc was redundant
vs. what's the in DCD file, the .xsc file wouldn't be needed in the first
place.... This question is best asked on the NAMD-L list however, as
the details of your simulation probably matter and either
Jim or the other NAMD experts would know better than I do.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Apr 20, 2011 at 05:36:04PM +0530, Neelanjana Sengupta wrote:
> Dear VMD experts,
>
> While running my simulations with NAMD (mostly with rectangular periodic
> boundary conditions), I write out .dcd trajectories that contain the unit
> cell information. I usually do not save an .xst file. However, in
> principle, I can write out a file in the format of the corresponding .xst
> file.
>
> If (say accidentally) I lose the .xsc file, is there a tool/plugin which
> will allow me to generate the .xsc file again, if I am able to provide the
> periodic cell parameters?
>
> Thanks in advance,
> Neelanjana Sengupta 

-- 
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