From owner-chemistry@ccl.net Fri Jun 23 05:32:47 1995 Received: from gn.apc.org for arhouse@gn.apc.org by www.ccl.net (8.6.10/930601.1506) id FAA13310; Fri, 23 Jun 1995 05:25:47 -0400 Received: from ppp6.gn.apc.org by gn.apc.org (4.1/Revision: 1.30 ) id AA15793; Fri, 23 Jun 95 10:23:39 BST Date: Fri, 23 Jun 95 10:23:37 BST Message-Id: <9506230923.AA15793@gn.apc.org> X-Sender: arhouse@gn.apc.org X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: List-Biotechnology , List-Biotechnology business , List-Computational chem2 , List-Chemistry modeling , List-Chemical engineering , List-Computational chemistry , List-Materials , List-Materials synthesis , List-Macromolecular engineerin , List-Polymers , List-Polymer chemistry , List-SAMPE From: arhouse@gn.apc.org (EJ Hornby) Subject: Italia vorrei sapere per cortesia quante ditte italiane si servono delle liste sopra elencate ed eventualmente altre per communicare via internet. Per cortesia, rispondere all'indirizzo sotto elencato. EJ HORNBY Italy Tel +39 49 8232243 Fax +39 49 8232120 UK Tel/Fax +44 1438 315311 Currently in Italy From owner-chemistry@ccl.net Fri Jun 23 08:17:46 1995 Received: from Mailer.Uni-Marburg.DE for STAHL@ps1515.chemie.uni-marburg.de by www.ccl.net (8.6.10/930601.1506) id IAA14739; Fri, 23 Jun 1995 08:05:40 -0400 Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA39003; Fri, 23 Jun 1995 14:05:36 +0200 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.20); 23 Jun 95 14:04:52 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.20); 23 Jun 95 14:04:46 GMT+2 To: chemistry@ccl.net From: "Martin Stahl" Date: Fri, 23 Jun 1995 14:04:45 MDT Subject: CCL: conformational search with MM3(94) Priority: normal X-Mailer: WinPMail v1.0 (R1) Message-Id: <16984B17D6@ps1515.chemie.uni-marburg.de> Hi, I am currently evaluating different methods of conformational analysis for medium size to large rings (e.g. macrolides). One possibility among many is the random kick method by M. Saunders which is implemented in MM3(94). In order to change the default values (number of steps, chiral centers, ...) , it is necessary to add an additional card (10) after the coordinates card. But, no matter what I do, this card is not recognized by the program and the default values are used. Is this a general problem or am I doing something wrong? I'd be grateful for any hint or sample input that works Martin Stahl stahl@ps1515.chemie.uni-marburg.de From owner-chemistry@ccl.net Fri Jun 23 09:49:05 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id JAA16723; Fri, 23 Jun 1995 09:34:23 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA12068; Fri, 23 Jun 95 15:33:53 +0200 X-Nupop-Charset: Swiss Date: Fri, 23 Jun 1995 15:33:48 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <56028.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Seeking source code for SEAL Dear Colleagues; I am seeking the public domain source code for the programme SEAL (Ster- ic and Elelctronic ALignment) [see Kearsley & Smith, Tetrah. Comput. Meth. 3: 615-633 (1990]. If anyone who has it would be willing to _donate_ or _share_ it with me, kindly contact me directly at your earliest convenience. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-,Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From owner-chemistry@ccl.net Fri Jun 23 09:52:49 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id JAA16712; Fri, 23 Jun 1995 09:34:04 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA12073; Fri, 23 Jun 95 15:33:58 +0200 X-Nupop-Charset: Swiss Date: Fri, 23 Jun 1995 15:33:52 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <56032.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Seeking molecular modelling Linux programmes Dear Colleagues; We are in the process of installing Linux version 1.2.1 on our Pentium/ 90 MHz PC. If anyone can recommend good molecular modelling/QSAR programmes for Linux, I would appreciate your contacting me directly. If these pro- grammes are available by FTP, kindly send me the exact FTP address, subdirec- tory, and programme name. Please note: I do _not_ yet have access to the WWW. Yours sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From owner-chemistry@ccl.net Fri Jun 23 11:32:52 1995 Received: from aqua.chem.nagoya-u.ac.jp for mito@aqua.chem.nagoya-u.ac.jp by www.ccl.net (8.6.10/930601.1506) id LAA19776; Fri, 23 Jun 1995 11:23:46 -0400 Received: (from mito@localhost) by aqua.chem.nagoya-u.ac.jp (8.6.9+2.4W/3.3Wb-94112516) id AAA22840; Sat, 24 Jun 1995 00:21:46 +0900 Date: Sat, 24 Jun 1995 00:21:46 +0900 From: Masakatsu Ito Message-Id: <199506231521.AAA22840@aqua.chem.nagoya-u.ac.jp> To: chemistry@ccl.net Subject: Installation of g94 on HP9000/735? Dear Netters, Has anyone had an experience of installing g94 on hp? We tried to install it on HP9000/735(HP-UX 9.05),but the compiler error is detected and the installation failed. Since the version of our OS and Fortran is 9.05, I think our system must satisfy the condition to install it. HP guarantee that that Fortran ver.9.05 will work without the pathfile PHSS_2191. Please tell me any information for installing. The following is the tail of the logfile, bldg94.log . gau-cpp -DDEFMAXSHL=2500 -DDEFMAXATM=1000 -DDEFMAXNZ=1200 -DDEFNVDIM=257 -DDEFARCREC=1024 -DDEFLMAX=13 -DDEFCACHE=128 -DDEFN3MIN=10 -DDEFMAXOP=120 -DUSE_SYSV -D__HPPA eroute.F eroute.f f77 -c +ppu -R8 +T +O2 +Obb2000 eroute.F f77: Obsolete option +Obb, replacing by +Onolimit [and +O2] ./fcpFAAa23210: eroute: Declaration error on/above line 20 of eroute.F; for maxshl; parameter requires constant argument Declaration error on/above line 20 of eroute.F; for maxlab; parameter statement requires constant expression Declaration error on/above line 20 of eroute.F; for maxlab; parameter statement requires constant expression Declaration error on/above line 861 of eroute.F; for labl; Deferred-shape array must be ALLOCATABLE or POINTER Declaration error on/above line 861 of eroute.F; for labl; Allocatable array must be a local or save variable Cannot recover from earlier errors; goodbye! f77: compiler error. f77: Errors detected *** Error code 1 Stop. ar: creating ../l1.a a - appdef.o a - arcset.o a - croute.o a - decaim.o a - decotp.o a - defunt.o a - dollar.o appdef.o arcset.o croute.o decaim.o decotp.o defunt.o dollar.o rm -f -r temp-l1 ar x main.a ml1.o f77 -o l1.exe ml1.o l1.a util.a -lvec /bin/ld: Unsatisfied symbols: link1_ (code) *** Error code 1 Stop. --------End of the LogFile------------------------------------- Masakatsu Ito Chemistry Department,Faculty of Science Nagoya University Furoucho,Chikusaku,Nagoya,Japan 464-01 Tel and Fax 81(Japan)-52-789-2481 E-mail mito@aqua.chem.nagoya-u.ac.jp From owner-chemistry@ccl.net Fri Jun 23 13:03:04 1995 Received: from SIUCVMB.SIU.EDU for TAPASKAR@SIUCVMB.SIU.EDU by www.ccl.net (8.6.10/930601.1506) id MAA22853; Fri, 23 Jun 1995 12:55:19 -0400 Message-Id: <199506231655.MAA22853@www.ccl.net> Received: from SIUCVMB.SIU.EDU by SIUCVMB.SIU.EDU (IBM VM SMTP V2R2) with BSMTP id 2770; Fri, 23 Jun 95 11:53:08 CST Date: Fri, 23 Jun 95 11:33:37 CST From: "Tapas Kar" To: chemistry@ccl.net Subject: MaxDisk and MEM values in G92 & G94? Dear Netters, I am running G92, G92dft and G94 in our RS/6000 machines. Each of them has 2GB scratch disk and 256MB memory. What values of MEM and MaxDisk I should use in Default.Route to run a big job, for example, Mp2 Freq job for a molecule with 200 basis functions or more. Tapas ( tapaskar@siucvmb.siu.edu) From owner-chemistry@ccl.net Fri Jun 23 17:17:53 1995 Received: from alchemy.chem.utoronto.ca for mmcallis@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/930601.1506) id RAA28228; Fri, 23 Jun 1995 17:17:48 -0400 Received: (from mmcallis@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id RAA15069 for CHEMISTRY@ccl.net; Fri, 23 Jun 1995 17:17:48 -0400 Date: Fri, 23 Jun 1995 17:17:48 -0400 From: Mike McAllister Message-Id: <199506232117.RAA15069@alchemy.chem.utoronto.ca> To: CHEMISTRY@ccl.net Subject: G94 Manuals?? Hi, does anyone out there have a G94 manual? I am interested in the finer details of the PCM method, options available, etc... Appreciate hearing from anyone who has access to a manual. Mike McAllister