VMD-L Mailing List
From: John Stone (johns_at_ks.uiuc.edu)
Date: Sat May 15 2004 - 14:08:20 CDT
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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.
>
-- NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801 Email: johns_at_ks.uiuc.edu Phone: 217-244-3349 WWW: http://www.ks.uiuc.edu/~johns/ Fax: 217-244-6078
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