From pc1@pctc.chemie.uni-erlangen.de Wed Dec 23 14:05:23 1992 Message-Id: <9212231205.AA14432@pc1.chemie.uni-erlangen.de> To: chemistry@ccl.net Subject: Utility mpp - Version 1.0 Date: Wed, 23 Dec 92 13:05:23 +0100 From: Inst.f.Phys.Chem. I Dear netters, First let me wish everyone a merry christmas and a happy new year. Second I would like to present a small utility to the net, that might be usefull to everyone who works with mopac. ======================================== Mopac - Preprocessor (mpp) Version 1.0 ======================================== Molecular geometries can be defined in several ways, for example by using cartesian coordinates or by using internal coordinates. The last possibilty is used in the case of the well-known Z-matrix. One of the major disadvantages of using the conventional Z-matrix as an input for Mopac-calculations is the difficulty in keeping track of the numbering of used atoms. This can get quite tricky in the case of very large molecules. Another problem frequently encountered in the construction of a Z-matrix is, if one wants to substitute the functional groups of a molecule by other substituents. The program mpp enables the construction of a Z-matrix in a different and new way. The molecule is splitted in smaller fragments, so that a Z-matrix can be constructed without much efforts, and subsequently defining the location of a fragment relative to another. The benefits of the above method are: o The construction of a Z-matrix, even for larger molecules, is much easier without having to resort to computer programs like PC-model. o Substituting fragments of a molecule with different fragments, does not require a recalculation of the referenced atom numbers. o By using an archive of fragments, it is not necessary to reconstruct frequently used fragments again and again. (e.g. Methyl- or phenylgroups) Another case where the new method is useful, is when one wants to look at the interaction of two or more molecules. I you want to use this program let me know by E-Mail and I will send it to you. Peter Gedeck Inst.f.Phys.Chem. I Egerlandstrasse 3 8520 Erlangen Germany gedeck@pctc.chemie.uni-erlangen.de ++49-9131-85 7335 From DSMITH@uoft02.utoledo.edu Wed Dec 23 08:10:18 1992 Date: Wed, 23 Dec 1992 12:10:18 -0400 (EDT) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: AVS and GAMESS To: chemistry@ccl.net Message-Id: <01GSNKUPZHHK0005E7@UOFT02.UTOLEDO.EDU> Has anyone written an interface module(s) between the AVS Chemistry Viewer from MSI and GAMESS from Mark Gordon/Mike Schmidt? Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From chemistry-request@ccl.net Wed Dec 23 15:05:26 1992 Message-Id: <9212231724.AA29996@enet-gw.pa.dec.com> Date: Wed, 23 Dec 92 09:24:19 PST From: "Bill, DeSimone 508-467-6538" To: chemistry@ccl.net Subject: Alpha AXP Product/Performance info available [Resent by Jan Labanowski due to unstandard header] Dear Netters, A few files describing tha DEC Alpha AXP workstations and servers, and their performance are available from the Computational Chemistry Archives in a postscript form (300 dpi). I have also include some useful Digital 800 numbers for further information at the end of this note. The following files were deposited. Size Name No. of pages Contents in Bytes 70801 400axp.ps 2 DEC 3000 Model 400 AXP Workstation info 71139 400saxp.ps 2 DEC 3000 Model 400S AXP Server info 71610 500axp.ps 2 DEC 3000 Model 500 AXP Workstation info 71127 500saxp.ps 2 DEC 3000 Model 500S AXP Server info 57197 dec-chip21064.ps 4 DEC 21064 64-bit RISC Chip 421960 axp-wrkstat-perf.ps 11 DEC AXP Workstations Performance Brief 981773 axp-server-perf.ps 31 DEC AXP Servers Performance Brief The info sheets are short, concise spec sheets for the Alpha AXP desktop and deskside workstations and servers as well as the Alpha chip. axp-server-perf.ps is the Alpha AXP Server Performance Brief (Summary) for OpenVMS. It includes benchmarks for SPEC, Perfect, LINPACK, Dhrystone, CERN, ANSYS, X-PLOR, CHARMm, DN&R Labs, and SLALOM. axp-wrkstat-perf.ps is the Alpha AXP Worstation Family Performanc Brief that includes benchmarks for: SPEC, LINPACK, Dhrystone, X11perf, DN&R Labs. The best way to get the files is to use anonymous ftp: ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: Your_email_address ftp> cd pub/chemistry/dec-alpha ftp> ascii ftp> mget * ftp> quit You can also get the smaller files via e-mail by sending a message: send ./dec-alpha/400axp.ps from chemistry send ./dec-alpha/400saxp.ps from chemistry etc. to OSCPOST@ccl.net or OSCPOST@OHSTPY.bitnet an the files will be forwarded to your directory. In addition to the above archived information, Alpha AXP workstations and system information and quotes can be obtained if customers call 1-800-DIGITAL in the US (select option 2 for Alpha AXP systems). Also, fast FAX delivery of Alpha AXP literature can be obtained by calling 800-842-7027 in the US and Canada. Outside the US, customers should call 415-694-3916. Customers can also call 1-800-DEC-INFO for general Digital information. Bill DeSimone Molecular Sciences Applications Marketing Digital Equipment Corp. Alpha AXP and AXP are trademarks of Digital Equipment Corporation. The information in this message is subject to change without notice and should not be construed as a commitment by Digital Equipment Corporation. Digital Equipment Corporation assumes no responsibility for any errors that may appear in this message. --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- From jkl@ccl.net Wed Dec 23 10:11:09 1992 From: Jan Labanowski Date: Wed, 23 Dec 1992 15:11:09 -0500 Message-Id: <199212232011.AA06143@krakow.ccl.net> To: chemistry@ccl.net Subject: Sorry for multiple copies Dear Netters, We had some machine problems and you got multiple copies of messages from CCL Sorry, Jan Labanowski jkl@ccl.net