From leboeuf@CHIMCN.UMontreal.CA Fri Nov 5 09:56:23 1993 Received: from condor.CC.UMontreal.CA for leboeuf@CHIMCN.UMontreal.CA by www.ccl.net (8.6.1/930601.1506) id JAA05385; Fri, 5 Nov 1993 09:15:35 -0500 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA28944 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Fri, 5 Nov 1993 09:13:41 -0500 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA20752; Fri, 5 Nov 93 09:12:56 -0500 From: leboeuf@CHIMCN.UMontreal.CA (Hermenegilde Du Lac Humide) Message-Id: <9311051412.AA20752@chims1.CHIMCN.UMontreal.CA> Subject: CRC Handbook on CD-ROM ? To: chemistry@ccl.net Date: Fri, 5 Nov 1993 09:12:56 -0500 (EST) Cc: leboeuf@CHIMCN.UMontreal.CA Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 270 Hi Folks, I was wondering if the CRC Handbook is available on CD-ROM, or may be some other similar handbook. If so, where and how could I get it. Please reply directly to me, and I will summarize. Sorry if this is an FAQ. Thanks, Martin leboeuf@chimcn.umontreal.ca From CLETNER@DESIRE.WRIGHT.EDU Fri Nov 5 11:47:36 1993 Received: from desire.wright.edu for CLETNER@DESIRE.WRIGHT.EDU by www.ccl.net (8.6.1/930601.1506) id LAA06519; Fri, 5 Nov 1993 11:28:55 -0500 From: Received: from DESIRE.WRIGHT.EDU by DESIRE.WRIGHT.EDU (PMDF V4.2-10 #2485) id <01H4YDNJ0Q3K003EXY@DESIRE.WRIGHT.EDU>; Fri, 5 Nov 1993 11:28:46 EST Date: Fri, 05 Nov 1993 11:28:46 -0500 (EST) Subject: MM parameters for NAD(H) To: chemistry@ccl.net Message-id: <01H4YDNJ0ZQQ003EXY@DESIRE.WRIGHT.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello all, I need to find some MM parameters for NAD/NADH to augment the protein parameters of the Kolman-all-atom force field. Is anyone aware of these? I would be happy with either a reference or parameters. As a side question, where is a good place to look for MM parameters? I checked the CCL achives and didn't find any, dosn't mean they didn't exist somewhere I didn't look. Any help will be appreciated. Thanks Chuck Charles Letner Department of Biochem. and Mol. Bio. Wright State University Dayton, OH 45435 e-mail: cletner@desire.wright.edu From rs0thp@RohmHaas.Com Fri Nov 5 11:56:34 1993 Received: from monte.br.RohmHaas.Com for rs0thp@RohmHaas.Com by www.ccl.net (8.6.1/930601.1506) id KAA06257; Fri, 5 Nov 1993 10:53:31 -0500 Received: by monte.br.RohmHaas.Com (AIX 3.2/UCB 5.64/4.03) id AA22274; Fri, 5 Nov 1993 10:52:33 -0500 From: rs0thp@RohmHaas.Com (Dr. Tom Pierce) Message-Id: <9311051552.AA22274@monte.br.RohmHaas.Com> Subject: IBM workstations and MacroModel/Polygraf To: chemistry@ccl.net Date: Fri, 5 Nov 1993 10:52:33 +22305350 (EST) X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 750 Dear Computationalists, The Modeling group at Rohm and Haas wants to upgrade our RS/6000 computer from a model 550 to the new POWER2 RS/6000-model 590. But we still want to run chemical graphics codes like MacroModel and Polygraf. Currently the 550 uses a 'sabine' card ( 24 bit with Z buffer using SGI's GL) However, I have heard the this graphics card is not supported and has be replaced. Has anyone tried the *other* graphics cards? Do they work well with any commercial codes? Any help you can give us would be appreciated! -- Sincerely, Thomas Pierce, Address: THPierce@RohmHaas.Com - Computational Chemist, Comp. Appl. Res. Official Disclaimer:"The opinions expressed are those of the writer and not the Rohm and Haas Company." From CHE9985@ubvms.cc.buffalo.edu Fri Nov 5 12:47:46 1993 Received: from ubvmsc.cc.buffalo.edu for CHE9985@ubvms.cc.buffalo.edu by www.ccl.net (8.6.1/930601.1506) id MAA07244; Fri, 5 Nov 1993 12:27:28 -0500 Received: from ubvms.cc.buffalo.edu by ubvms.cc.buffalo.edu (PMDF V4.2-13 #3449) id <01H4YFP92E468ZF0JQ@ubvms.cc.buffalo.edu>; Fri, 5 Nov 1993 12:29:49 EDT Date: Fri, 05 Nov 1993 12:29:49 -0400 (EDT) From: CHE9985@ubvms.cc.buffalo.edu Subject: Relativistic Atomic Wave-Functions Needed To: chemistry@ccl.net Message-id: <01H4YFP92E488ZF0JQ@ubvms.cc.buffalo.edu> Organization: University at Buffalo X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dr. Z. Su Dept. of Chem. SUNY at Buffalo Buffalo,NY14214 Dear Sir/Madam: I would appreciate information on the latest relativistic atomic wave functions, better with correlation effect, for the first-row atoms. Non-relativistic, correlated wave functions are fine, though. Thanks. Z. Su Che9985@ubvms.cc.buffalo.edu zsu@acsu.cc.buffalo.edu From marshall@mcs.anl.gov Fri Nov 5 17:48:52 1993 Received: from antares.mcs.anl.gov for marshall@mcs.anl.gov by www.ccl.net (8.6.1/930601.1506) id QAA09144; Fri, 5 Nov 1993 16:49:34 -0500 From: Received: from bonnie (bonnie9.mcs.anl.gov) by antares.mcs.anl.gov with SMTP id AA17297 (5.65c/IDA-1.4.4); Fri, 5 Nov 1993 15:49:24 -0600 Received: by bonnie (AIX 3.2/UCB 5.64/GCF-5.8) id AA53701; Fri, 5 Nov 1993 15:49:23 -0600 Message-Id: <9311052149.AA53701@bonnie> To: ipcakc@vigyan.iisc.ernet.in Cc: chemistry@ccl.net, chemistry-request@ccl.net, marshall@mcs.anl.gov Subject: Re: Quantum Chemistry in Parallel In-Reply-To: (Your message of Thu, 04 Nov 93 20:48:20 EST.) <9311042048.AA20387@vigyan.iisc.ernet.in> Date: Fri, 05 Nov 93 15:49:23 -0600 In response to your letter ..... you can try for GAMESS which is ab initio program. you can get the program ( free of cost) through internet form prof. Mike Schmidt ( mike@si.fi.ameslab.gov). Debasis Sengupta. Bangalore .India. I tried to ftp to Prof. Schmidt and my ftp says that this host is unknown. Was there a typo? Chris ########################################################## Christopher L. Marshall | e-mail: marshall@mcs.anl.gov Coal Chemistry Group | Phone: 708/252-4310 Argonne National Laboratory | Fax: 708/252-9288 Building 200; Room L-121 | 9700 South Cass Avenue | Argonne, IL 60439 | ##########################################################