From chemistry-request@ccl.net Thu Feb 13 02:40:11 1992 Date: Thu, 13 Feb 92 8:08:37 MET From: deak@rhrk.uni-kl.de To: chemistry@ccl.net Status: R Subj.: MOPAC6 MAKEFILE FOR AIX Dear Netters, I have recently relocated and was forced to transfer my MOPAC6 package from a VAX (VMS) to an IBM RISC 6000/530 (AIX). Could anyone please help with an appropriate MAKEFILE and SCRIPT files to run the program. Also, could some- one tell me what is the name of the intrinsic fortran function which supp- lies the elapsed time to SECOND.F ? Thanks, Peter Deak University of Kaiserslautern Technical Physics deak@rhrk.uni-kl.de From chemistry-request@ccl.net Thu Feb 13 10:07:45 1992 Date: Thu, 13 Feb 1992 09:24 EST From: "DOUGLAS A. SMITH" Subject: microVAX and ULTRIX To: chemistry@ccl.net Status: R I know this is not strictly a chemistry question, but... I have a microVAX II with 16 MB of memory and enough other hardware and drives to make it useful, but 1) the speed is rediculous compared with everything else we have and use, and 2) we know have versions of all our software which run under UNIX, so we are not VMS bound. I am thinking of converting the microVAX from VMS to ULTRIX. Can anyone offer insight, comments, experiences, or warnings regarding such a changeover? We don't use it for anything right now except mail, as a print server, and as a terminal bus. Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email fax0236@uoft02.utoledo.edu From chemistry-request@ccl.net Thu Feb 13 12:01:26 1992 Date: Thu, 13 Feb 92 16:55 FWT From: A78201%FRCCSC21.BITNET@VM.BIU.AC.IL To: CHEMISTRY@ccl.net Subject: PM3 or AM1? Status: R Does anyone have references concerning the reliability of AM1 in charges prediction ? Thanks. Marie-Pierre JOSEPH a78201@FRCCSC21.BITNET From chemistry-request@ccl.net Thu Feb 13 18:47:20 1992 Date: Thu, 13 Feb 92 23:18:47 GMT From: ms@iris43.biosym.com (Manish Sud) To: chemistry@ccl.net Subject: AMPAC 2.1 Status: R Does anybody know about the availability of AMPAC 2.1 source (unix version) via anonymous ftp? Thanks in advance. ----- Manish Sud Biosym Technologies, Inc. 10065 Barnes Canyon Road San Diego CA 92121 Email: ms@biosym.com Phone: (619)546-5584 Fax: (619)458-0136 From JSMCM@canal.crc.uno.edu Thu Feb 13 22:39:01 1992 Date: Thu, 13 Feb 1992 21:38 CST From: "JORGE M. SEMINARIO" Subject: Mardi Grass Symp. in Theor. Chem. To: chemist@ccl.net Status: R For those interested in visiting New Orleans for the Mardi Grass here is a good opportunity. I am just forwarding the following anouncement Jorge Seminario c++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TWENTY-FOURTH ANNUAL MARDI GRAS SYMPOSIUM IN THEORETICAL CHEMISTRY "A Bridge Between Theory and Experiment" UNO Earl K. Long Library Conference Room 407 Friday, February 28, 1992 THEME: Theory and Dynamics of Lasers MORNING SESSION 8:30 AM Registration - Coffee and King Cake 9:00 am "Semi-Conductor Laser Theory" Prof. M. Sargent, Univ. of Arizona 10:15 am Coffee 10:30 am "Recent Developments in High Power Dye Lasers" Dr. F. Darte, Research Director, Eastman Kodak Co. 11:30 am Brief Discussion/Late Announcements 11:45 am Lunch AFTERNOON SESSION 1:30 pm "Taming, Tuning, and Tweaking Dye Laser Dynamics" Prof. L. Hillman, University of Alabama, Huntsville 2:30 pm Coffee 2:45 pm "Electronic Structure and Bonding in Some Pyrromethene-BF2 Laser Dyes" Prof. E. Boudreaux, Univ. of New Orleans 3:45 pm Panel Discussion (Speaker/Audience Participation) 4:30 pm Close 8:00 pm BANQUET DINNER (Delmonico's Restaurant, 1300 St. Charles Ave., Corner Erato St., $25.00 per person, wine, tax, tip included) RESERVATIONS PROGRAM SPONSORS Xavier University Tulane University Louisiana Section ACS Southern University in New Orleans University of New Orleans(HOST) STEERING COMMITTEE E. A. Boudreaux, Co-Chairman (UNO) M. Levy, Co-Chairman (Tulane) C. Klein (Xavier University) E. D. Stevens (UNO) From chemistry-request@ccl.net Thu Feb 13 22:59:35 1992 Date: Thu, 13 Feb 1992 21:30 CST From: "JORGE M. SEMINARIO" Subject: VAX and ULTRIX To: chemistry@ccl.net Status: R Regarding Doug Smith concerns on the use of VMS I would like to add that we have a group of VAX 8600 where programs run about 200 times slower than on cray ymp. We understood they should run 30-50 times slower considering the speed and vector capabilities of the ymp. We suspect it is a problem of VMS I would appreciate any comments on the conversion to ULTRIX --------------------------------------------------------------- Jorge M Seminario Bitnet%"jsmcm@uno" Department of Chemistry Internet%"seminari@cpwsca.psc.edu" University of New Orleans TEL: 504-286-7216 New Orleans, LA 70148 FAX: 504-286-6860 ---------------------------------------------------------------