From polowin@hyper.hyper.com Wed Mar 13 15:19:32 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id PAA21051; Wed, 13 Mar 1996 15:00:07 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id PAA06149; Wed, 13 Mar 1996 15:15:36 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA26268; Wed, 13 Mar 96 15:15:32 -0500 Date: Wed, 13 Mar 96 15:15:32 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9603132015.AA26268@hyper.hyper.com> To: Hiroshi Ogura , CompChem List Subject: Re: CCL:Making a crystal packing model in a computer > Date: Sun, 10 Mar 1996 18:33:08 -0700 (MST) > From: Hiroshi Ogura > > (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: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/