Subject: Packing in the unit cell.

From: Laurence Lavelle <[email-masked]>
Date: Wed, 18 Jun 1997 12:13:13 -0700

Hi,

I have spent some time tracking down MOLPAK only to find out that it does
not do what I want. Apparently Chem3D is what I need. I'd appreciate any
clarification on which program I should be looking for and where to find it.
 
Currently I am in search of a program that will generate the contents of a
unit cell (and possibly n+1 adjacent cells) given the coordinates of the
asymmetric unit and cell parameters as input (CCD format). 
After obtaining the unit cell contents I intend to import
the file into HyperChem Ver 5.01.

I know ChemPlus 1.6 has the feature I need but it costs $400-$500 which is
currently not feasible.

Thanks
Laurence

"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Laurence Lavelle, Ph.D.
University of California Los Angeles
Laboratory of Structural Biology & Molecular Medicine
Molecular Biology Institute
Los Angeles, CA90095-1570, USA
 
Email:[email-masked]
Phone:(310)206-8270
Fax:(310)825-0982
http://www.mbi.ucla.edu/people/lavelle/lavelle.html
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

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From: <[email-masked]>
Date: Wed, 18 Jun 1997 18:10:01 -0500

Hi 
   Along these same lines, I am seeking a program that will allow one to
build a lattice of molecules by inputting one or several different
molecular files as well as the unit cell dimensions.  I currently have a
routine called bcell that will make a lattice of multiple copies of the
SAME molecule file, but I need a routine that will allow a lattice to be
built which will contain multiple copies of one molecule in the lattice,
as well as ONE that is different.

  Anyone have any suggestions?

Richard