VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Sat May 15 2004 - 14:08:20 CDT

Amit,
  I think that you should be able to do what you've asked about.
The trickiest part therein is that the PDB CRYST1 record has to be
'faked' a bit since the trajectory doesn't contain spacegroup or Z
value information. I believe the defaults for those fields for
non-crystallographic data are a spacegroup of P 1, and Z=1, and
this is what VMD emits presently, hopefully that suits your purpose.

  John Stone
  vmd_at_ks.uiuc.edu

On Fri, May 14, 2004 at 04:18:26PM -0400, Amit Paliwal wrote:
> Hi ,
> Is it posiible to generate .coor files ( pdb format) from a dcd
> trajectory that has coordinates and unit cell information with the use
> of corresponding .psf file?
> thanks,
> Amit.
> 

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