From craig@occam.gh.wits.ac.za Thu Jan 11 01:32:34 1996 Received: from occam.gh.wits.ac.za for craig@occam.gh.wits.ac.za by www.ccl.net (8.6.10/950822.1) id BAA13801; Thu, 11 Jan 1996 01:24:49 -0500 Received: (from craig@localhost) by occam.gh.wits.ac.za (8.6.12/8.6.9) id IAA14978; Thu, 11 Jan 1996 08:25:01 +0200 Date: Thu, 11 Jan 1996 08:25:00 +0200 (GMT+0200) From: Craig Taverner X-Sender: craig@occam.gh.wits.ac.za To: Mehran Jalaie cc: chemistry@www.ccl.net Subject: Re: CCL:unit cell replication routine In-Reply-To: <199601101910.TAA03409@sos1.chem.iupui.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > I am looking for a Fortran code that takes in crystallographic > specification of a molecule and replicates a sufrface from that. I have a "C" code program that can read crystallographic atomic data in various formats and perform symmetry operations on it, including boxing the system into a specified box of unit cells (with automatic expansion using input symmetry, and removal of redundant atoms on special positions). It also doesn't seem to suffer from the common bug I've found in most commercial fortran codes (eg. schakal and Sybyl/crysin) where two fold axes are often messed up. Sorry it's not in fortran. If you're interested, the program is called 'steric' and can be found in: ftp://hobbes.gh.wits.ac.za/pub/steric/ It is a program designed to do a large variety of other taskes, but can be used for symmetry expansion as well. See the module 'crystal.c' for the specific code. Cheers, Craig "Never make anything simple and efficient when a way can be found to make it complex and wonderful." Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa tel: +27-11-716-2290 fax: +27-11-716-3826 email: craig@hobbes.gh.wits.ac.za www: http://www.gh.wits.ac.za/craig