Subject: Re: CCL:Making a crystal packing model in a computer

From: [email-masked] (Michael Moller)
Date: Mon, 11 Mar 96 12:07:47 -0500

Dear Hiroshi,
The commercial product ChemPlus, from Hypercube, Inc. has
a crystal builder module which allows you to create a crystal
in HyperChem by defining the unit cell.

For more information, send e-mail to [email-masked] or look
at our home page:  http://www.hyper.com

Regards,
Michael
------------
Michael Moller, PhD
Email to: [email-masked]

Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
http://www.hyper.com    Info: [email-masked]    Support: [email-masked]
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From: [email-masked] (Joel Polowin)
Date: Wed, 13 Mar 96 15:15:32 -0500

> Date: Sun, 10 Mar 1996 18:33:08 -0700 (MST)
> From: Hiroshi Ogura <[email-masked]>
> 
> (1)  Calculating and inputting all the atomic coordinates is a tedious 
> task.  I would much rather input the coordinates of a _unit cell_ and 
> lattice dimension into a program or a macro, and have it generate all the 
> coordinates.  Is there such a program?  Does a commercial software such 
> as Spartan or Macromodel have a macro that I could use?

The Crystal Builder module of the ChemPlus enhancements package for
HyperChem can HyperChem can replicate a unit cell to give a 3D lattice.
This operation, at least, is quite simple computationally; if you have
the cell parameters of dimensions and angles, then you'd just need a
little program that can calculate the required translation for each unit
cell and replicate the atoms in it.

Joel

------------
Joel Polowin, Ph.D.   Manager, Scientific Support
Email to: [email-masked] 

Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
Info requests to: [email-masked]    Support questions to: [email-masked]
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