From hiroshi@curacao.ccit.arizona.edu Sun Mar 10 21:15:37 1996 Received: from curacao.ccit.arizona.edu for hiroshi@curacao.ccit.arizona.edu by www.ccl.net (8.7.1/950822.1) id UAA28639; Sun, 10 Mar 1996 20:32:24 -0500 (EST) Received: (from hiroshi@localhost) by curacao.ccit.arizona.edu (8.7.5/8.7.3) id SAA30829; Sun, 10 Mar 1996 18:33:08 -0700 Date: Sun, 10 Mar 1996 18:33:08 -0700 (MST) From: Hiroshi Ogura X-Sender: hiroshi@curacao.ccit.arizona.edu To: CompChem List Subject: Making a crystal packing model in a computer Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear fellow list members, I am in a process of making a computer-based model of crystal structures for instructional purposes. I want to input the atom coordinates of an extended lattice, and then convert the input file into a .pdb file using Babel. Then, I would like to have the students use an interactive viewer (e.g. Rasmol 2.5) so that they could rotate and manipulate the structure as though it were a physical model. Obviously, making such computer-based model is going to be a formidable task. I have a few points for with I seek your advice. (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? (2) We also want to make models of unit cells that can be shown by RasMol. Can RasMol handle 1/2, 1/4, and 1/8 atoms that are often found in a unit cell? If not, is there a browser than can handle these types of atoms? (3) We would rather not use VRML which is coming into vogue right now, since it requires not only a helper application for a browser, but also a special application on the server side. It might however become necessary for us to use VRML. In that case, is there a free or cheap server application for a UNIX machine? Thanks in advance! -- Hiroshi Ogura | Take the sun from my heart, hiroshi@u.arizona.edu | Let me learn to despise. Dept. Chem, Univ. Ariz. | I'll show you another Tucson, AZ 85721 | Who cannot tell lies. --Richard Thompson