From schiffer@h1tw0036.hoechst.com Thu Jan 16 04:16:44 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id EAA00021; Thu, 16 Jan 1997 04:13:01 -0500 (EST) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id KAA26099; Thu, 16 Jan 1997 10:10:56 +0100 Received: from unknown(134.81.79.248) by backup via smap (V1.3) id sma026049; Thu Jan 16 09:59:16 1997 Received: from 134.81.76.36 by fra-himail5.hiserv.de with SMTP (Microsoft Exchange Internet Mail Connector Version 4.0.994.63) id B2R3MCA5; Thu, 16 Jan 1997 10:03:08 +0100 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA05924; Thu, 16 Jan 1997 09:58:14 +0100 Message-ID: <32DDEDA6.41C6@h1tw0036.hoechst.com> Date: Thu, 16 Jan 1997 09:58:14 +0100 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: main memory Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, does anyone knows a command (or script, or C-program etc.) to display the amount of main memory of an IBM workstation ? On a SGI workstation one just have to type the command hinv to get all the information. Is there anything equivalent for IBM workstations ? Thanks very much Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From Jeffrey.Gosper@brunel.ac.uk Thu Jan 16 05:16:44 1997 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.8.3/950822.1) id FAA00277; Thu, 16 Jan 1997 05:01:39 -0500 (EST) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by etamin.brunel.ac.uk with SMTP (PP); Thu, 16 Jan 1997 10:01:07 +0000 Date: Thu, 16 Jan 1997 10:01:04 GMT From: Jeffrey J Gosper Subject: G94 Vibration animations To: CHEMISTRY@www.ccl.net cc: Steven.Creve@chem.kuleuven.ac.be Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear all, I now have a program that converts G94 FREQ output to a form that can be viewed/animated (including displacement vectors) in Re_View2. Interested persons should contact me directly. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://www.brunel.ac.uk/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From alain.kessi@psi.ch Thu Jan 16 07:16:45 1997 Received: from psizi1.psi.ch for alain.kessi@psi.ch by www.ccl.net (8.8.3/950822.1) id HAA00693; Thu, 16 Jan 1997 07:13:04 -0500 (EST) Received: from localhost by psizi1.psi.ch (AIX 3.2/UCB 5.64/4.03) id AA16825; Thu, 16 Jan 1997 13:12:17 +0100 Sender: kessi@psizi1.psi.ch Message-Id: <32DE1B21.31DF@psi.ch> Date: Thu, 16 Jan 1997 13:12:17 +0100 From: Alain Kessi Organization: Paul Scherrer Institut, Zuerich, Switzerland X-Mailer: Mozilla 3.0 (X11; I; AIX 2) Mime-Version: 1.0 To: "Dr. Heinz Schiffer" Cc: CCL Computational Chemistry List Subject: Re: CCL:main memory References: <32DDEDA6.41C6@h1tw0036.hoechst.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dr. Heinz Schiffer wrote: > does anyone knows a command (or script, or C-program etc.) to display > the amount of main memory of an IBM workstation ? Try lsdev -C | grep mem -- Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zurich ++++ stop the execution of Mumia Abu-Jamal ++++ ++++ if you agree copy these 3 sentences in your own sig ++++ ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++ From schiffer@h1tw0036.hoechst.com Thu Jan 16 08:16:46 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id HAA00792; Thu, 16 Jan 1997 07:34:06 -0500 (EST) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id NAA28030; Thu, 16 Jan 1997 13:31:54 +0100 Received: from unknown(134.81.79.248) by backup via smap (V1.3) id sma028028; Thu Jan 16 13:30:55 1997 Received: from 134.81.76.36 by fra-himail5.hiserv.de with SMTP (Microsoft Exchange Internet Mail Connector Version 4.0.994.63) id B2862CPT; Thu, 16 Jan 1997 13:34:48 +0100 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id NAA06416; Thu, 16 Jan 1997 13:31:15 +0100 Message-ID: <32DE1F93.4487@h1tw0036.hoechst.com> Date: Thu, 16 Jan 1997 13:31:15 +0100 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: main memory Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit A lot of thanks to all who responded to my question about a command to get information about the available main memory on IBM workstations. There a two solutions, the better one is : lsattr -E -l sys0 which lists among other things the amount of usable physical memory in Kbytes. The other solution is the command : lscfg which lists among other things the memory cards. -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From kaldor@post.tau.ac.il Thu Jan 16 08:18:39 1997 Received: from post.tau.ac.il for kaldor@post.tau.ac.il by www.ccl.net (8.8.3/950822.1) id HAA00872; Thu, 16 Jan 1997 07:56:03 -0500 (EST) Received: from ccsg.tau.ac.il (kaldor@ccsg.tau.ac.il [132.66.16.2]) by post.tau.ac.il (8.8.4/8.8.0) with ESMTP id OAA03140; Thu, 16 Jan 1997 14:57:44 +0200 (IST) Received: from localhost (kaldor@localhost) by ccsg.tau.ac.il (8.8.4/8.7.3) with SMTP id OAA02224; Thu, 16 Jan 1997 14:55:36 +0200 (IST) X-Authentication-Warning: ccsg.tau.ac.il: kaldor owned process doing -bs Date: Thu, 16 Jan 1997 14:55:36 +0200 (IST) From: Kaldor Uzi To: "Dr. Heinz Schiffer" cc: Computational Chemistry List Subject: Re: CCL:main memory In-Reply-To: <32DDEDA6.41C6@h1tw0036.hoechst.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII lscfg does the trick. On Thu, 16 Jan 1997, Dr. Heinz Schiffer wrote: > Hi all, > does anyone knows a command (or script, or C-program etc.) to display > the amount of main memory of an IBM workstation ? On a SGI workstation > one just have to type the command hinv to get all the information. Is > there anything equivalent for IBM workstations ? > Thanks very much > Heinz > -- > Dr. Heinz Schiffer Phone ++49-69-305-2330 > Hoechst CR&T Fax ++49-69-305-81162 > Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com > 65926 Frankfurt am Main schiffer@msmwia.hoechst.com > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: schiffer@h1tw0036.hoechst.com > -- Original Sender From: Address: schiffer@h1tw0036.hoechst.com > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From beck@organik.uni-erlangen.de Thu Jan 16 09:17:04 1997 Received: from faui45.informatik.uni-erlangen.de for beck@organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id IAA01166; Thu, 16 Jan 1997 08:52:31 -0500 (EST) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id OAA22825 (8.7.6/7.5c-FAU); for ; Thu, 16 Jan 1997 14:52:05 +0100 (MET) Received: (from beck@localhost) by organik.uni-erlangen.de id OAA02515 (8.6.12/7.4f-FAU); for CHEMISTRY@www.ccl.net; Thu, 16 Jan 1997 14:42:42 +0100 From: Bernd Beck Message-Id: <199701161342.OAA02515@derioc1.organik.uni-erlangen.de> Subject: ring-search-algorithm To: CHEMISTRY@www.ccl.net Date: Thu, 16 Jan 1997 14:42:40 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Dear netters, I search for a reliable ring search algorithm written in fortran. Starting with the xyz or the internal coordinates I want to classify all rings within a molecule. Hopefully someone out there could help me. Best wishes ...Bernd Beck --------------------------------------------------------------- Dr. Bernd Beck Computer Chemie Centrum der Dipl.-Chem. Universitaet Erlangen/Nuernberg Naegelsbachstr. 25 phone: +49(0)9131-856938 D-91052 Erlangen fax: +49(0)9131-856565 Germany email: beck@organik.uni-erlangen.de --------------------------------------------------------------- From jxh@msi.com Thu Jan 16 13:16:59 1997 Received: from bioc1.msi.com for jxh@msi.com by www.ccl.net (8.8.3/950822.1) id MAA02557; Thu, 16 Jan 1997 12:30:53 -0500 (EST) Received: from ibm12.msi.com by bioc1.msi.com (5.64/0.0) id AA24741; Thu, 16 Jan 97 09:29:53 -0800 Received: by ibm12.msi.com (AIX 3.2/UCB 5.64/4.03) id AA19185; Thu, 16 Jan 1997 09:29:52 -0800 Received: from Messages.8.5.N.CUILIB.3.45.SNAP.NOT.LINKED.ibm12.biosym.com.rs.aix3 via MS.5.6.ibm12.biosym.com.rs_aix3; Thu, 16 Jan 1997 09:29:51 -0800 (PST) Message-Id: <0mraKDuGmUGo4xw0da@ibm12.biosym.com> Date: Thu, 16 Jan 1997 09:29:51 -0800 (PST) From: Joerg Hill To: CHEMISTRY@www.ccl.net Subject: Re: main memory > does anyone knows a command (or script, or C-program etc.) to display > the amount of main memory of an IBM workstation ? On a SGI workstation > one just have to type the command hinv to get all the information. Is > there anything equivalent for IBM workstations ? Try lscfg as root: # lscfg -l mem* DEVICE LOCATION DESCRIPTION mem0 00-0D 64 MB Memory Card mem1 00-0H 64 MB Memory Card Joerg-R. Hill ------------------------------------------------------------------------------- - Dr. Joerg-Ruediger Hill | Every attempt to employ mathematical methods in the Molecular Simulations | study of chemical questions must be considered pro- 9685 Scranton Road | foundly irrational and contrary to the spirit of San Diego, CA 92121-3752 | chemistry ... If mathematical analysis should ever USA | hold a prominent place in chemistry - an aberration | which is happily almost impossible - it would Phone (619) 546-5508 | occasion a rapid and widespread degeneration of Fax (619) 458-0136 | that science. E-mail jxh@msi.com | Auguste Comte, Philosophie Positive, Paris, 1838 ------------------------------------------------------------------------------- - The opinions expressed in this message are my personal opinions and no offical statements of Molecular Simulations. For informations about Molecular Simula- tions products take a look at: http://www.msi.com/. ------------------------------------------------------------------------------- - From dsmith@CTCnet.Net Thu Jan 16 17:16:53 1997 Received: from home.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.3/950822.1) id QAA03725; Thu, 16 Jan 1997 16:39:10 -0500 (EST) Received: from fock by home.CTCnet.Net (SMI-8.6/SMI-SVR4) id QAA12427; Thu, 16 Jan 1997 16:35:43 -0500 Date: Thu, 16 Jan 1997 16:35:43 -0500 Message-Id: <199701162135.QAA12427@home.CTCnet.Net> X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: dsmith@CTCnet.Net (Douglas A. Smith Ph.D.) Subject: basis set nomenclature A simple question with hopefully a simple answer. In Gaussian 94, the LANL2DZ basis set is described as D95 on first row elements, with the Los Alamos ECP plus DZ on Na-Bi. In the literature, people usually refer to the ECP's of Hay and Wadt. Both use the same reference: Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270. Are these really the same basis set, simply with different names? Which is the preferred name for publication purposes? If they are different, please amplify on the differences and the references. Thanks in advance. Doug -- Dr. Douglas A. Smith, President and CEO | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: dsmith@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, synthesis and risk assessment for chemistry, materials science, and biotechnology. From alper@moldyn.com Thu Jan 16 21:16:52 1997 Received: from photon.com for alper@moldyn.com by www.ccl.net (8.8.3/950822.1) id UAA04738; Thu, 16 Jan 1997 20:40:43 -0500 (EST) Received: from bart.moldyn.com ([172.16.2.14]) by gateway.photon.com with SMTP id <5897-1>; Thu, 16 Jan 1997 17:32:15 -0800 Received: by bart.moldyn.com (940816.SGI.8.6.9/940406.SGI.AUTO) id UAA14589; Thu, 16 Jan 1997 20:44:42 -0500 From: alper@moldyn.com (Howard Alper) Message-Id: <199701170144.UAA14589@bart.moldyn.com> Subject: Experience with the combined QM/MM forcefield To: CHEMISTRY@www.ccl.net Date: Thu, 16 Jan 1997 17:44:40 -0800 Cc: alper@bart.moldyn.com (Howard Alper) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, I am looking for information on the behavior of the combined Quantum/Classical forcefield (QM/MM), especially as implemented in CHARMM. 1) What types of systems, processes, or conditions, would necessitate the use of an ab-initio QM/MM forcefield? For what situations would a semi-empirical version suffice? 2) What are the changes in computational speed attendant to using the ab-initio vs. the semi-empirical versions of the QM/MM forcefield? Thanks in advance. I will summarize to the list after all the responses are in. Howard -- Dr. Howard Alper Moldyn Inc. 955 Massachusetts Avenue Fifth Floor Cambridge, MA 02139-3180 617-354-3124 x19 email: alper@moldyn.com - helping molecules find happiness for over a 10th of a century.