From newhojs@mail.auburn.edu Sun Jan 2 15:43:07 1994 Date: Sun, 2 Jan 94 13:53:44 CST From: James S Newhouse To: hyperchem@autodesk.com Subject: importing files Is there a way for hyperchem to read force constant data from a MOPAC or AMPAC run done on another system? Recently I wanted to animate the vibra- tions for an openshell transition state I'd been working on, and could only figure out how to get the structure itself into hyperchem. A singlepoint AM1 computation on our 25Mhz 386/7 took about 10 minutes (not too bad), but the computation of the vibrational spectrum took most of the afternoon! If I could input the results of my previous computation, I'd save a lot of time. Irene Newhouse ________________________________________________________________________ From newhojs@mail.auburn.edu Sun Jan 2 15:43:16 1994 Date: Sun, 2 Jan 94 14:09:52 CST From: James S Newhouse To: hyperchem@autodesk.com Subject: getting atoms to connect I've been converting AMBER restart files to cartesian coordinate files for viewing with another modeller. That package automatically connects atoms within a certain distance with bonds. I'm trying to do a similar thing with hyperchem: in this case, I've converted the restart file to pdb format, but it lacks the CONECT information, as a restart file is cartesian coordinates only. Is there an easy way to get hyperchem to go beyond drawing isolated atoms, or am I going to have to generate the connectivity table for it? Irene Newhouse ________________________________________________________________________ From hyper!slee@autodesk.com Mon Jan 3 10:22:16 1994 From: hyper!slee@autodesk.com (Thomas Slee) Subject: Re: getting atoms to connect To: autodesk!hyperchem@openlink.openlink.com (HyperChem e-mail group) Date: Mon, 3 Jan 94 9:54:00 EST Irene Newhouse writes... | | I've been converting AMBER restart files to cartesian coordinate files for | viewing with another modeller. That package automatically connects atoms | within a certain distance with bonds. I'm trying to do a similar thing with | hyperchem: in this case, I've converted the restart file to pdb format, but | it lacks the CONECT information, as a restart file is cartesian coordinates | only. Is there an easy way to get hyperchem to go beyond drawing isolated | atoms, or am I going to have to generate the connectivity table for it? | Irene Newhouse | There is a way of doing this. Save your file as a Z-matrix file and read it in again. The ZMT file reader attempts to draw bonds. The algorithm is distance-dependent only, and does not check total valences, so you may want to check the results. Tom Slee -- Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 ________________________________________________________________________ From plonkaw@mitr.p.lod.edu.pl Mon Jan 3 15:54:41 1994 From: plonkaw@mitr.p.lod.edu.pl (Wojciech Plonka home (48 42) 846780) To: hyperchem@autodesk.com Subject: True 3d viewing of molecular structures Date: Mon, 3 Jan 94 19:20:57 CET Hi, Is anybody interested in high quality real 3D images of molecular structures created in HyperChem ? A program for that based on color viewing glasses, offering high quality spheres, stick and disk renderings might be shortly available. Using it, beeing equipped with just simple filter glasses you will see COLOR image of your molecular system emerge from your screen. To receive more information contact me directly. Wojciech Plonka Autodesk Registered Developer e-mail plonkaw@mitr.p.lod.edu.pl ________________________________________________________________________ From hyper!slee@autodesk.com Mon Jan 3 16:04:31 1994 From: hyper!slee@autodesk.com (Thomas Slee) Subject: Re: ChemPlus Module To: autodesk!hyperchem@openlink.openlink.com (HyperChem e-mail group) Date: Mon, 3 Jan 94 13:24:20 EST Scott Kellogg writes... | | We have recently purchased the ChemPlus module and are having problems | with the Sugar Builder. The manual states that a file USER.BTN will | exist and yet no such file exists on the hard disk or on the original | floppies. We are trying to create our own monosaccharide residues and | would like those buttons to be active. The USER.BTN file is indeed not present in the distribution. This is not a bug: the file is created when you add a residue according to the instructions on pp 89 to 91 of the ChemPlus manual. USER.BTN is a text file containing specifications for the user-defined residues. When making new residues, you may wish to try a simple experiment first, like renaming an existing saccharide as a new residue, to get the hang of how the addition of monosaccharides works, before going on to create new residues. The process works easier if you modify an existing monosaccharide rather than starting from scratch. Hope this helps, Tom Slee -- Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 ________________________________________________________________________ From ujordis@e154jos2.tuwien.ac.at Tue Jan 4 09:18:44 1994 To: plonkaw@mitr.p.lod.edu.pl Subject: Re: True 3d viewing of molecular structures From: ujordis@email.tuwien.ac.at (Univ. Doz. Dr. Ulrich Jordis, Associate Professor) Reply-To: ujordis@email.tuwien.ac.at Cc: hyperchem@autodesk.com Date: Tue, 4 Jan 1994 13:38:19 +0000 Please keep me informed! -- ----------------------------------------------------------- Univ.Doz. Dr. Ulrich JORDIS ujordis@email.tuwien.ac.at Assistant Professor Inst. Organic Chemistry, A-1060 Vienna, Getreidemarkt 9, AUSTRIA Tel: +43 1 58801-5013 Fax: +43 1 586 6931 ________________________________________________________________________ From plonkaw@mitr.p.lod.edu.pl Wed Jan 5 08:53:18 1994 From: plonkaw@mitr.p.lod.edu.pl (Wojciech Plonka home (48 42) 846780) To: hyperchem@autodesk.com Subject: 3d viewer for HIN files - demo version on FTP Date: Wed, 5 Jan 94 13:58:26 CET Hi, Thanks to everyone who answered my last mail. One question was common: How about proteins and other large molecules. Please see for yourselves. Demo version of 3mol is available via anonymous FTP on host mitr.p.lod.edu.pl in u/ftp/pub/3mol. If you wish to get it please do, but possibly during night hours in Poland (Central European Time). Read readme.txt, and later 3mol.txt. Waiting for your comments about what you see. P.S. In case of FTP problems let me know. Wojciech Plonka. plonkaw@mitr.p.lod.edu.pl voice ++48 42 846780 (evenings CET) ________________________________________________________________________ From c62@aixfile1.urz.uni-heidelberg.de Wed Jan 5 10:19:19 1994 Date: Wed, 5 Jan 1994 15:30:01 +0100 From: c62@ix.urz.uni-heidelberg.de (Andreas Schulz) To: hyperchem@autodesk.com subject: Pascal and Hyperchem Dear Netters I don't have Visual Basic but I want drive Hyperchem through DDE with pascal. I need a starting point and so my question: Does somebody have a little demo program which drives Hyperchem through DDE with Turbo/Borland Pascal for Windows ? A.Schulz e-mail: c62@ix.urz.uni-heidelberg.de ________________________________________________________________________ From c62@aixfile1.urz.uni-heidelberg.de Wed Jan 5 11:03:51 1994 Date: Wed, 5 Jan 1994 16:42:12 +0100 From: c62@ix.urz.uni-heidelberg.de (Andreas Schulz) To: hyperchem@autodesk.com Subject: Pascal and Hyperchem Dear Netters I don't have Visual Basic but I want drive Hyperchem through DDE with pascal. I need a starting point and so my question: Does somebody have a little demo program which drives Hyperchem through DDE with Turbo/Borland Pascal for Windows ? A.Schulz e-mail: c62@ix.urz.uni-heidelberg.de