VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue May 02 2006 - 10:44:20 CDT

Jim,
  No, VMD doesn't include any feature for writing out an expanded box /
supercell to a new file. You could write such a routine for yourself
however, using psfgen to merge several translated unit cells into one
supercell and generate a new resulting psf/pdb pair. You could do this
using a combination of calls to '$sel moveby', '$sel writepdb' and the
"mergepdbs" script in the VMD script library:
  http://www.ks.uiuc.edu/Research/vmd/script_library/scripts/mergepdbs/

  John Stone
  vmd_at_ks.uiuc.edu

On Tue, May 02, 2006 at 08:36:26AM -0700, James Rustad wrote:
> Dear List,
> In the periodic submenu of the "Graphical Representations" window
> you can repeat a periodic box in x,y,z.
> Is there a way to save the coordinates of the expanded box
> (supercell) directly from VMD?
> Thanks
> Jim Rustad 

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