From dodik@yfaat.ch.huji.ac.il Wed May 31 03:59:30 1995 Received: from batata.fh.huji.ac.il for dodik@yfaat.ch.huji.ac.il by www.ccl.net (8.6.10/930601.1506) id DAA17936; Wed, 31 May 1995 03:48:42 -0400 Received: from yfaat.ch.huji.ac.il by batata.fh.huji.ac.il via SMTP (950215.SGI.8.6.10/930416.SGI.AUTO) for id KAA28922; Wed, 31 May 1995 10:48:23 +0300 Received: by yfaat.ch.huji.ac.il (AIX 3.2/UCB 5.64/4.03) id AA36434; Wed, 31 May 1995 10:47:30 +0300 Date: Wed, 31 May 1995 10:47:30 +0300 From: dodik@yfaat.ch.huji.ac.il (David Danovich) Message-Id: <9505310747.AA36434@yfaat.ch.huji.ac.il> To: CHEMISTRY@ccl.net Subject: CCL: LORG chemical shift for CH4 Dear Netters, I would like to know if somebody can give me information about 13C, 29Si and 1H chemical shifts of Ch4 and (CH3)4Si. I need LORG data with 6-31G* basis set. Thanks, David Danovich ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. David Danovich | WWW: http://yfaat.ch.huji.ac.il:8080/david.html Senior Computational Chemist | E-mail: dodik@yfaat.ch.huji.ac.il Department of Organic Chemistry | FAX: (+972)-2-6585345 The Hebrew University, Givat-Ram,| Office phone: (+972)-2-6586934 Campus 91904 Jerusalem, Israel | Home phone: (+972)-2-789544 =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ From JeanLuc.Verschelde@rug.ac.be Wed May 31 04:14:30 1995 Received: from mserv.rug.ac.be for JeanLuc.Verschelde@rug.ac.be by www.ccl.net (8.6.10/930601.1506) id EAA18076; Wed, 31 May 1995 04:06:56 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA19364 (5.67b/IDA-1.5 for ); Wed, 31 May 1995 10:05:37 +0200 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA06646; Wed, 31 May 1995 10:06:30 +0200 Date: Wed, 31 May 1995 10:06:30 +0200 (MET DST) From: Jean-Luc Verschelde To: OHIO SUPER Subject: molecular mechanics Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Where can I find a molecular mechanics/dynamics program using the ECEPP/2 force fielde or other force fields. Jean-Luc =================================================================================== Verschelde Jean-Luc University of Ghent Lab. of Physiological Chemistry K.L. Ledeganckstraat 35 9000 Ghent Belgium. Tel.:09/264 53 06 Fax:09/264 53 37 Email:Jeanluc.Verschelde@rug.ac.be =================================================================================== From hommes@derioc1.organik.uni-erlangen.de Wed May 31 04:44:31 1995 Received: from faui45.informatik.uni-erlangen.de for hommes@derioc1.organik.uni-erlangen.de by www.ccl.net (8.6.10/930601.1506) id EAA18310; Wed, 31 May 1995 04:35:36 -0400 Received: from derioc1.organik.uni-erlangen.de by uni-erlangen.de with SMTP; id AA08387 (5.65c-7/7.3w-FAU); Wed, 31 May 1995 10:31:48 +0200 Received: from q650.organik.uni-erlangen.de by organik.uni-erlangen.de with SMTP; id AA07631 (5.64/7.4b-FAU); Wed, 31 May 95 10:30:05 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 31 May 1995 10:31:47 +0200 To: "Savant Ahmed" From: hommes@derioc1.organik.uni-erlangen.de (Nico van Eikema Hommes) Subject: Re: CCL:MP2/6-311G** in G92 Cc: chemistry@ccl.net Hi Savant, >We are running an MP2/6-311G** calculation on a molecule C7H12 on an SGI >Indigo**2 machine using Gaussian92. >We have 190Meg swap space and 500Meg scratch space. Even when we use the Stingy >or the VeryStingy mode we still run out of scratch space. The MaxDisk is set at >400Meg and we are using the SCF=Direct. I fear that this system is too large for your machine. My experience with MP2 frequencies is that they use excessively large amounts of disk space. "Stingy" reduces the requirements only to some extent. I recently ran a MP2 freq. job with 135 basis functions, which required almost 2 Gb of scratch space (with the "stingy" keyword). Since yours is a 198 bf system, you'll probably need a multiple of that. A suggestion: look at what the sophisticated DFT methods tell you (use BLYP or Becke3LYP or Becke3P86). The results are often very similar to MP2 results. Best wishes, Nico van Eikema Hommes -- Dr. N.J.R. van Eikema Hommes Computer-Chemie-Centrum hommes@ccc.uni-erlangen.de Universitaet Erlangen-Nuernberg Phone: +49-(0)9131-856532 Naegelsbachstr. 25 FAX: +49-(0)9131-856566 D-91052 Erlangen, Germany From hommes@derioc1.organik.uni-erlangen.de Wed May 31 05:44:32 1995 Received: from faui45.informatik.uni-erlangen.de for hommes@derioc1.organik.uni-erlangen.de by www.ccl.net (8.6.10/930601.1506) id FAA18844; Wed, 31 May 1995 05:42:23 -0400 Received: from derioc1.organik.uni-erlangen.de by uni-erlangen.de with SMTP; id AA12312 (5.65c-7/7.3w-FAU); Wed, 31 May 1995 11:41:32 +0200 Received: from q650.organik.uni-erlangen.de by organik.uni-erlangen.de with SMTP; id AA00281 (5.64/7.4b-FAU); Wed, 31 May 95 11:39:25 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 31 May 1995 11:41:31 +0200 To: d3g359@rahman.pnl.gov (John Nicholas) From: hommes@derioc1.organik.uni-erlangen.de (Nico van Eikema Hommes) Subject: Re: CCL:G functions in G94 Cc: CHEMISTRY@ccl.net Hi John >Has anyone been able to input a generally contracted basis set >with g functions into G94? My attempts are unsuccessful. We are >currently without manuals, but advertisements say functions >of arbitrary angular momentum can be used. The following input is read in correctly. The output generated by gfprint is incorrect: higher momentum functions are printed as if they were s functions. However, gfinput prints it correctly and the number of basis functions is what it should be. # HF/6-311G** EXTRABASIS GFINPUT GFPRINT TEST H 0,2 H -H d 1 1.0 1.00 1.0 f 1 1.0 0.99 1.0 g 1 1.0 0.98 1.0 h 1 1.0 0.97 1.0 **** Hope this helps. Best wishes, Nico van Eikema Hommes -- Dr. N.J.R. van Eikema Hommes Computer-Chemie-Centrum hommes@ccc.uni-erlangen.de Universitaet Erlangen-Nuernberg Phone: +49-(0)9131-856532 Naegelsbachstr. 25 FAX: +49-(0)9131-856566 D-91052 Erlangen, Germany From mailer-daemon@csv.warwick.ac.uk Wed May 31 07:14:33 1995 Received: from violet.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA19538; Wed, 31 May 1995 07:13:26 -0400 Message-Id: <1184.199505311110@violet.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id MAA01184; Wed, 31 May 1995 12:10:16 +0100 Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA02635; Wed, 31 May 95 11:53:13 +0100 From: Craig Wilson Subject: Re: CCL:MP2/6-311G** in G92 To: sahmed@beavis.chemse.gatech.edu (Savant Ahmed) Date: Wed, 31 May 95 11:53:12 BST Cc: chemistry@ccl.net In-Reply-To: <9505301042.ZM8831@beavis.chemse.gatech.edu>; from "Savant Ahmed" at May 30, 95 10:42 am Reply-To: msrge@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 0203-522187 (International +44 203-522187) Mailer: Elm [revision: 70.85] > > Hi, > > We are running an MP2/6-311G** calculation on a molecule C7H12 on an SGI > Indigo**2 machine using Gaussian92. > We have 190Meg swap space and 500Meg scratch space. Even when we use the Stingy > or the VeryStingy mode we still run out of scratch space. The MaxDisk is set at > 400Meg and we are using the SCF=Direct. > > Any suggestions ? > > Thanks. > > Savant > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: sahmed@beavis.chemse.gatech.edu > -- Original Sender From: Address: sahmed@beavis.chemse.gatech.edu Is the calculation an analytic frequency job? If so, then you don't have enough disk space by a long way. If it is a single-point or gradient calculation then you should have no problems. Have you specified MP2(Direct)? If you have, and it still doesn't work, you could try MP2(FullDirect), to avoid any external storage of integrals. You could also try specifying a bit more main memory, %mem=4000000 if it is available. I hope this helps.. Craig Wilson ******************************************************************************* * Craig Wilson e-mail: msrge@csv.warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2541 (UK) * * CV4 7AL * * England, UK. * ******************************************************************************* From chburger@aci.unizh.ch Wed May 31 09:29:39 1995 Received: from rzusuntk.unizh.ch for chburger@aci.unizh.ch by www.ccl.net (8.6.10/930601.1506) id JAA21774; Wed, 31 May 1995 09:25:04 -0400 Received: from [130.60.152.42] (acipc3.unizh.ch) by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA26132; Wed, 31 May 95 15:24:37 +0200 Date: Wed, 31 May 95 15:24:33 CST From: "peter burger" Message-Id: <16915.chburger@rzuaix.unizh.ch> X-Minuet-Version: Minuet1.0_Beta_11 X-Popmail-Charset: English To: CHEMISTRY@ccl.net Subject: need MS-DOS program to read DEC/VAX RX23 3'1/2 Floppy Dear Netters, is anyone of you aware of a program that allows a MS-DOS machine to access files on a 3'1/2 floppy which have been written on a DEC/VAX computer? Many thanks in advance Peter _________________________________ Peter Burger Anorg.-Chem. Institut Universitaet Zuerich Winterthurerstr. 190 8057 Zuerich Switzerland PHONE:+41 1 257 4692 (work) +41 1 252 1793 (home) FAX: +41 1 364 0191 E-mail:chburger@aci.unizh.ch From chburger@aci.unizh.ch Wed May 31 10:00:00 1995 Received: from rzusuntk.unizh.ch for chburger@aci.unizh.ch by www.ccl.net (8.6.10/930601.1506) id JAA21774; Wed, 31 May 1995 09:25:04 -0400 Received: from [130.60.152.42] (acipc3.unizh.ch) by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA26132; Wed, 31 May 95 15:24:37 +0200 Date: Wed, 31 May 95 15:24:33 CST From: "peter burger" Message-Id: <16915.chburger@rzuaix.unizh.ch> X-Minuet-Version: Minuet1.0_Beta_11 X-Popmail-Charset: English To: CHEMISTRY@ccl.net Subject: need MS-DOS program to read DEC/VAX RX23 3'1/2 Floppy Dear Netters, is anyone of you aware of a program that allows a MS-DOS machine to access files on a 3'1/2 floppy which have been written on a DEC/VAX computer? Many thanks in advance Peter _________________________________ Peter Burger Anorg.-Chem. Institut Universitaet Zuerich Winterthurerstr. 190 8057 Zuerich Switzerland PHONE:+41 1 257 4692 (work) +41 1 252 1793 (home) FAX: +41 1 364 0191 E-mail:chburger@aci.unizh.ch From amt@ftn.net Wed May 31 12:01:17 1995 Received: from focus.ftn.net for amt@ftn.net by www.ccl.net (8.6.10/930601.1506) id LAA03264; Wed, 31 May 1995 11:45:09 -0400 Received: from pppo.ftn.net by focus.ftn.net with smtp (Smail3.1.28.1 #7) id m0sGptP-000NmmC; Wed, 31 May 95 11:41 EDT Message-Id: Date: Wed, 31 May 95 11:41 EDT X-Sender: amt@mail.ftn.net X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: amt@ftn.net (Adi Treasurywala) Subject: call for papers ACS Fall 96. Folks, I have volunteered to organize a symposium at the Fall 1996 ACS conference in Florida around the topic of VALIDATION in COMPUTATIONAL CHEMISTRY. The main interest in doing this is to learn how validation at different levels (algorithm, code, application etc) is being performed and how it can and does affect what we do. Already several authorities in the discipline have agreed to give talks. I would like to invite those who are interested in presenting a talk on some aspect of this topic to contact me as soon as possible but not later than the end of July 1995. This will give me some idea of the number of talks etc. Deadlines for abstracts and so on can be worked out later. Thanks in anticipation of a your prompt attention and help in making this a success. Adi M Treasurywala, Allelix Biopharmaceuticals Inc., 6850 Goreway Drive, Mississauga Ont. CANADA L4V 1V7 (416)677 0831 FAX (416)677 5344 email adit@extreme.chem.rpi.edu From A.J.Beveridge@dl.ac.uk Wed May 31 12:15:09 1995 Received: from mserv1.dl.ac.uk for A.J.Beveridge@dl.ac.uk by www.ccl.net (8.6.10/930601.1506) id MAA03987; Wed, 31 May 1995 12:10:46 -0400 Received: from tcsp.dl_sun_server by mserv1.dl.ac.uk with SMTP id RAA25435 (8.6.12/5.3[ref postmaster@dl.ac.uk] for dl.ac.uk from A.J.Beveridge@dl.ac.uk); Wed, 31 May 1995 17:07:31 +0100 Date: Wed, 31 May 1995 17:07:31 +0100 From: "A.J.Beveridge" Precedence: first-class Message-Id: <199505311607.RAA25435@mserv1.dl.ac.uk> To: chemistry@ccl.net Subject: Re: CCL:GAMESS-UK > > Dear CCL readers, > > I was wondering if anybody has used the new version of the > GAMESS-UK code. In particular, what improvements have been made > over the previous version, how does it compare speed-wise > against other software packages and what platforms is it available > for? > > Cheers > > Ian Bytheway > bytheway@chem.usyd.edu.au GAMESS-UK: Version 5.1 ^^^^^^^^^^^^^^^^^^^^^^ The following features are now available in the latest release of Gamess-UK. 1. The range of ECPs available are significantly extended, following the work of Cundari and Stevens. These include ECPs and associated bases sets for the Lanthanides (T.R. Cundari and W.J. Stevens, J. Chem. Phys. 98 (1993) 5555) 2. A variety of features are introduced to augment present capabilities for treating excited states. These include both conventional and direct-RPA (random phase approximation) calculations of transition energies and oscillator strengths, and a MCLR (Multi-configurational Linear Response) module (C. Fuchs, V. Bonacic-Koutecky and J. Koutecky, J.Chem.Phys. 98 (1993) 3121) 3. The treatment of correlation energy is enhanced through the inclusion of coupled cluster CCSD and CCSD(T) capabilities, due to Rendell and co-workers (T.J. Lee, A.P. Rendell and P.R. Taylor, J. Chem. Phys. 94 (1990) 5463) 4. A significant effort has been made to enhance the quality of user documentation and support. This includes: a. Man pages and hypertext pages b. email discussion lists featuring fellow GAMESS-UK users. A variety of additional features listed below are nearing completion, and can be made available dependent on the demand >from GAMESS users. a. A wide variety of popular basis sets continue to be added to the built-in libraries within GAMESS. Recent additions include the generally contracted basis sets due to Dunning and co-workers (cc-pvdz, pvtz, pvqz and pv5z etc) b. A graphical front end designed to facilitate usage of the code is nearing completion. With extensive model building and, at present, limited post-analysis facilities, this feature will again provide for enhanced "user friendliness". c. An increase in the range of parallel platforms available to GAMESS-UK is already in hand. Funding under the ESPRIT umbrella will ensure the availability of the code across a range of parallel platforms e.g. ports to the Cray T3D and multi processor Power Challenge from Silicon Graphics are nearing completion. d. We intend to interface the code to the ASYM40 package (L. Hedberg and I.M. Mills, J. Mol. Spectrosc. 160, 117-142, 1993) to provide for enhanced Force Constant and Normal Coordinate analysis Allan Beveridge PS We will be setting up a page on the World Wide Web for Gamess-UK in the very near future. From gg502@fermi.pnl.gov Wed May 31 12:30:06 1995 Received: from fermi.pnl.gov for gg502@fermi.pnl.gov by www.ccl.net (8.6.10/930601.1506) id MAA04295; Wed, 31 May 1995 12:17:38 -0400 Received: by fermi.pnl.gov (4.1/SMI-4.1) id AA08321; Wed, 31 May 95 09:17:05 PDT Message-Id: <9505311617.AA08321@fermi.pnl.gov> From: de_bernholdt@fermi.pnl.gov (David E. Bernholdt) Date: Wed, 31 May 1995 09:17:05 -0700 X-Mailer: Mail User's Shell (7.2.5 10/14/92) To: chemistry@ccl.net Subject: Re: CCL:quantum chemistry interfaces I don't think the announcement has been made on this list before, so I enclose the introductory message when the list was first created. You haven't missed anything yet if you're not subscribed, but hopefully we'll get some discussion going soon. -- Date: Mon, 20 Mar 1995 14:57:43 -0500 From: Erik Deumens Subject: Discussion Session on Software Sharing at the Sanibel Symposium 1995 To: softstand@qtp.ufl.edu Message-Id: <9503201957.AA01454@visi7> Mar 20, 1995 Dear coleagues: Enclosed is the summary of the discussion session "Software Sharing for Quantum Chemistry and Material Science" that was held as part of the 35th Sanibel Symposium on March 2, 1995 from 3:00 to 4:15 pm. Forty-five people participated in a very lively discussion chaired by George Purvis from CAChe Scientific. At the meeting, we agreed to continue the discussion on an e-mail list. This e-mail is the opening message of that continuing discussion and an announcement of the availability of the list. To send a message to the entire list, send e-mail to: softstand@qtp.ufl.edu To be added to the mailing list, or for any other administrative question, send e-mail to: softstand-request@qtp.ufl.edu We hope the discussion will be useful and lively. Thank you for your participation, Erik Deumens and Sam Trickey, for the organizers of the Sanibel Symposium. ---------------------------- Summary --------------------------- SOFTWARE SHARING FOR QUANTUM CHEMISTRY AND MATERIAL SCIENCE Discussion Session Thursday, March 2, 1995 35th Sanibel Symposium **************** * INTRODUCTION * **************** Participants in the discussion session were given a handout that George Purvis III used to lead the discussion. This handout is reproduced below with annotations reflecting the comments and remarks made by the group. The purpose of the session was to poll the software sharing needs of the computational chemistry community and our preferences for meeting those needs. The chair led a brief discussion of selected problems, benefits, requirements and implementation alternatives. New contributions were introduced from the floor by the participants. The preferences of the group were identified by a show-of-hands balloting on each topic. Four topics were discussed: 1. Problems to be solved by software sharing, 2. Benefits derived from solving these problems, 3. Requirements to be met by the solution(s), 4. Preferred method for implementation of any solution(s). Many of the concepts and problems involved were introduced by the three speakers of Monday morning's session on "Structured Software for Quantum Chemistry". The speakers were, Roland Lindh (University of Lund), Dave Bernholdt (Pacific Northwest Lab) and Benny Johnson (Q-Chem). *********** * SUMMARY * *********** In respect to topic 1, participants identified two top priority problems that software sharing should address. First, it should remedy current problems with file incompatibilities and communication between software packages. Secondly, participants felt that development of computational chemistry software was too time consuming and that software sharing should speed up development of new computational chemistry software. No vote was taken on topic 2 as everyone agreed on the benefits. The discussion and votes on topic 3 established that the solution to the previously discussed urgent problems should be constructed with mostly the computational chemistry software develepers in mind and not primarily the computational chemistry end user. Furthermore, a software repository of object-oriented objects or modules is considered desirable and any standards formulated should be public. Any solution should be generally useable by the whole community that includes authors writing in FORTRAN and C as well as those writing in C++. There was discussion on whether source code should be public doamin or copyrighted. The discussion did not converge, and no vote was taken. In regards to implementation (topic 4), the participants preferred the request-for-comment (the RFC method used in establishing internet protocols) method for developing and reaching consensus on the specification for software sharing. E-mail and committee were favored alternatives. ****************** * THE DISCUSSION * ****************** [Annotations are the lines beginning with #.] # A vote was taken on which problem was perceived as the most # important. Each participant had four votes to pick the four most # important problems. When a topic as noted as "not discussed" the # issue was time, not significance. PROBLEMS TO BE SOLVED: Establish files for transfer of information between applications # 25 votes Establish message protocol for transferring information between programs # 16 votes Module environment or libraries for rapid development of new QC software # 28 votes Platform dependence --- PC's, Mac's, Unix # 8 votes # # # The issue of portability versus maximum performance was discussed, # the consensus was that both are important and should play equally # important roles, but in the end performance dominates. # Two solutions exist: 1. same code on all platforms # 2. different implementation on each platform # with same functionality # A separate vote on what platform should be supported gave: # PC's 3 # Mac's 2 # UNIX all the rest Duplicated work # 6 votes Lengthy program development # 9 votes # # The discussion added the following problems: # Performance # 10 votes # Leveraging commercial software # 15 votes # Simplify education and dissimination # 18 votes BENEFITS: Elimination of duplicated work Rapid incorporation of new algorithms # Education was added as a benefit. It was suggested (v. Ortiz) # that the process of standardization could start with programs for # education. Though primarily capable of doing toy problems, # one could build on the toy programs to get performance. REQUIREMENTS: Targeted audience: computational researchers # 30 votes all software package users # 3 votes Software repository: library of modules # 31 votes for "object oriented" or modular approach of subroutines (too fine) # 0 votes of packages or programs (too coarse) # 0 votes # A point was added to distinguish the specifications of standards # from the source code of any implementation. # 30 votes wanted the standards to be public. Module interface: # Not discussed standard format? protocol to set up communication? leave unspecified? Source code: # No vote was taken, but the discussion was very lively. D. Bernholdt # argued (and seemed to get a lot of support for) distinguishing # between a standard (which should be public) and a specific # implementation (which should be copyrighted). public domain? copyleft? (like Free Software Foundation) copyright? Documentation format: # Not discussed Conceptual agreement on what is a useful module: # Not discussed Outline of design principles to be followed when making a module: # Not discussed strict rules? loose rules? IMPLEMENTATION: Communication by E-mail list # E-mail was considered a good communication medium, with a WWW # repository for archive of the discussion. Possible alternatives for sharing # Not discussed CPC QCPE anonymous ftp WWW National Lab University Private Company New Company Discussion and adoption of practices by Committee # 8 votes RFC (request for comment) # 12 votes E-mail discussion # 10 votes ANSI standard # 0 votes ASTM standard # 0 votes Mechanism for giving credit to authors: # Not discussed copyright sale of products built with the module Catalogue what is out there: # Not discussed Choice of language: all, F77, C, C++, F90: # Not discussed Use object oriented design and programming: # Not discussed Platforms: Unix, PC, Mac: # Not discussed -- David E. Bernholdt | Email: de_bernholdt@fermi.pnl.gov Environmental Molecular Sciences Laboratory | Phone: 509 375 4387 Pacific Northwest Laboratory, MSIN K1-90 | Fax: 509 375 6631 P.O.B 999, Richland, WA 99352-0999 | From mrigank@imtech.ernet.in Wed May 31 13:15:01 1995 Received: from sangam.ncst.ernet.in for mrigank@imtech.ernet.in by www.ccl.net (8.6.10/930601.1506) id NAA05627; Wed, 31 May 1995 13:10:46 -0400 Received: (from uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id WAA02995 for chemistry@ccl.net; Wed, 31 May 1995 22:40:40 +0530 Received: from imtech.UUCP by doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA25575; Wed, 31 May 95 21:39:56+050 Message-Id: <9505311639.AA25575@doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Wed, 31 May 95 16:26:07 +0530 Date: Wed, 31 May 95 16:26:07 +0530 From: Mrigank To: chemistry@ccl.net Subject: Pattern searching ? Hi I wish to find out if there is any avaialble s/w for finding out common pattern if present betwen and within many sequences of proteins ? any pointers are desired. Mrigank ---- /Mrigank \/ Phone +91 172 690557 \ \Institute of Microbial Technology /\ Email: mrigank@imtech.ernet.in / /Sector 39A, \/ FAX: +91 172 690585 \ \Chandigarh 160 014 India. /\ / \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\// -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From theochem@ctc.com Wed May 31 13:30:04 1995 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.10/930601.1506) id NAA05910; Wed, 31 May 1995 13:24:00 -0400 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA00845; Wed, 31 May 1995 13:23:55 -0400 Received: by pauling.ctc.com (940816.SGI.8.6.9/930416.SGI.AUTO) for chemistry@ccl.net id OAA09382; Wed, 31 May 1995 14:22:06 -0400 From: theochem@ctc.com (Douglas Smith) Message-Id: <199505311822.OAA09382@pauling.ctc.com> Subject: buckeyballs and sulfur To: chemistry@ccl.net (Computational Chemistry List) Date: Wed, 31 May 1995 14:22:05 -0500 (EDT) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 435 Is anyone aware of either a) inclusion compounds of one or more sulfur atoms in buckeyballs, or b) adducts of one or more sulfur atoms with buckeyballs? Thanks. Doug -- Douglas A. Smith, Ph.D. Principal Technical Staff/Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Disclaimer: Whatever I say is my own fault. From shubin@email.unc.edu Wed May 31 13:38:07 1995 Received: from email.unc.edu for shubin@email.unc.edu by www.ccl.net (8.6.10/930601.1506) id NAA05921; Wed, 31 May 1995 13:24:33 -0400 Received: by email.unc.edu (AIX 3.2/UCB 5.64/4.03) id AA126449; Wed, 31 May 1995 13:24:30 -0400 Date: Wed, 31 May 1995 13:24:29 -0400 (EDT) From: Shubin Liu X-Sender: shubin@isisa.oit.unc.edu To: chemistry@ccl.net Cc: chemistry@ccl.net Subject: CCL: question about density matrix In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all CCLers: I am now trying to construct the Fock-Dirac density matrix as an exercise >from the Hartree-Fock wavefunctions (say, Clementi-Roetti type) to compute the exchange energy or so. But the results I obtained are good only for closed-shell two- and four-electron systems, and very bad for other systems. I am just wondering why they behave like this. Any comments? Thank you for your attention! Shubin ............................................................................. Shubin Liu Department of Chemistry Email: shubin@email.unc.edu University of North Carolina sliu@mulliken.chem.unc.edu Chapel Hill, NC 27599-3290 Tel : (919) 962-0150(O) USA (919) 914-6923(H) ............................................................................. From amauk@monet.chemse.gatech.edu Wed May 31 13:45:03 1995 Received: from monet.chemse.gatech.edu for amauk@monet.chemse.gatech.edu by www.ccl.net (8.6.10/930601.1506) id NAA06373; Wed, 31 May 1995 13:39:18 -0400 Message-Id: <199505311739.NAA06373@www.ccl.net> Received: by monet.chemse.gatech.edu (1.38.193.4/16.2) id AA07669; Wed, 31 May 1995 13:32:55 -0400 From: Andrew Mauk Subject: Order parameter To: chemistry@ccl.net Date: Wed, 31 May 95 13:32:54 EDT" Mailer: Elm [revision: 70.85] CCL, I am attempting to calculate the order parameter in a series of lipid monolayer simulations using cerius2. The order parameter is based on the angle between a carbon-carbon bond in the alkyl chains of the lipids and a plane corresponding to the bilayer normal. Does anyone know of an easy way to calculate this angle within cerius2 or with a corresponding macro? In cerius2 an angle always has to be made between three explicit atoms; an angle measurement can't be performed between two atoms and a plane. Thanks, Andrew Mauk Georgia Inst. of Tech. From R1JJH@VM1.CC.UAKRON.EDU Wed May 31 15:30:13 1995 Received: from phem3 for R1JJH@VM1.CC.UAKRON.EDU by www.ccl.net (8.6.10/930601.1506) id PAA10796; Wed, 31 May 1995 15:18:43 -0400 Received: from VM1.CC.UAKRON.EDU (MAILER@AKRONVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HR5OJOQPY89C04GC@phem3.acs.ohio-state.edu>; Wed, 31 May 1995 15:18:16 EDT Received: from AKRONVM (NJE origin R1JJH@AKRONVM) by VM1.CC.UAKRON.EDU (LMail V1.2a/1.8a) with BSMTP id 1100; Wed, 31 May 1995 15:16:53 -0400 Date: Wed, 31 May 1995 15:08:38 -0400 (EDT) From: Jack Houser Subject: postdoc position To: Supercomputer bulletin board Message-id: <01HR5OJOQPYA9C04GC@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Dear Netters: A colleague at Kent State has asked me to post this notice. Postdoctoral position available from August, 1995 Multifaceted projects combining low-temperature nmr (and epr) studies of stable cations in superacid media with synthesis and theory. The ideal candidate will have a PhD in Physical Organic/Organic chemistry with modern nmr, synthesis (and theory) as important components, and ca 1 year of post- doctoral experience with theory (AM1, PM3, Gaussian, molecular modeling, spectra simulation) and nmr as major components. Exposure to epr is an added plus. Send detailed cv and recommendation letters to: Professor Kenneth K. Laali Department of Chemistry Kent State University Kent, Ohio 44242-0001