From k3aladd@daemon.apana.org.au Thu May 4 01:48:08 1995 Received: from daemon.apana.org.au for k3aladd@daemon.apana.org.au by www.ccl.net (8.6.10/930601.1506) id BAA23742; Thu, 4 May 1995 01:43:02 -0400 Received: (from k3aladd@localhost) by daemon.apana.org.au (8.6.9/8.6.9) id PAA24498; Thu, 4 May 1995 15:42:52 +1000 Date: Thu, 4 May 1995 15:42:51 +1000 (EST) From: Sang Hyun X-Sender: k3aladd@daemon To: chemistry@ccl.net Subject: help Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII -- Daemon Public Access Unix, Melbourne, Australia. Rotary Multiline (03) 563-8438 or telnet in, login as "register" Shell/Menu, Telnet, FTP, IRC, News, WWW, Dialup SLIP or PPP From thomas_w@btm2x2.mat.uni-bayreuth.de Thu May 4 02:18:11 1995 Received: from btr0x1.hrz.uni-bayreuth.de for thomas_w@btm2x2.mat.uni-bayreuth.de by www.ccl.net (8.6.10/930601.1506) id CAA23933; Thu, 4 May 1995 02:13:39 -0400 Received: from btm2x2.mat.uni-bayreuth.de by btr0x1.hrz.uni-bayreuth.de (4.1/btr0x1 (UBTGW/btr0x1-2.4.7)) id AA26039; Wed, 3 May 95 15:34:51 +0200 Received: by btm2x2.mat.uni-bayreuth.de (4.1/SMI-4.1) id AA09174; Wed, 3 May 95 15:34:16 +0200 Date: Wed, 3 May 95 15:34:16 +0200 From: thomas_w@btm2x2.mat.uni-bayreuth.de (Thomas Wieland) Message-Id: <9505031334.AA09174@btm2x2.mat.uni-bayreuth.de> To: chemistry@ccl.net Subject: SCA program - structural conformational analysis Dear Netters, I'm interested in a program called SCA - Structural Conformational Analysis. It is distributed by QCPE, but that's not the point. I would like to learn something about its principles and underlying methodology. I know the articles in Tetrahedron, Vol. 37, 40 and 44 and in J.Org.Chem., Vol. 46 by P.J. DeClercq. I would be glad to hear about other publications, since my search in Chemical Abstracts and Scientific Citation Index yielded no result. Further publications were promised in one paper, but I know the circumstances and problems in writing an article ... I wrote a letter to Prof. DeClercq (Does he has E-Mail?), but got little response. So I want to ask if somebody has experience with the program and its background. (Please do not recommend to order it from QCPE.) I will send a summary of the answers to this list. Thanks in advance, Thomas From JOUBERT@physnet.phys.wits.ac.za Thu May 4 02:33:13 1995 Received: from caesar for JOUBERT@physnet.phys.wits.ac.za by www.ccl.net (8.6.10/930601.1506) id CAA24026; Thu, 4 May 1995 02:21:25 -0400 Received: from [146.141.74.41] by caesar (5.0/SMI-SVR4) id AB11714; Thu, 4 May 1995 08:16:39 +0200 Received: from PHYSNET/SpoolDir by physnet.phys.wits.ac.za (Mercury 1.12); Thu, 4 May 95 8:25:47 GMT +2:00 Received: from SpoolDir by PHYSNET (Mercury 1.12); Thu, 4 May 95 8:25:19 GMT +2:00 From: "Daniel " Organization: Wits University Physics Dept. To: chemistry@ccl.net Date: Thu, 4 May 1995 08:25:14 GMT + 2:00 Subject: CI Code - Summary X-Pmrqc: 1 Return-Receipt-To: "Daniel " Priority: normal X-Mailer: Pegasus Mail/Windows (v1.11a) Message-Id: content-length: 2686 A short while ago I requested information on code to perform CI calculations on atoms. Apart from programs such as GAMESS and GAUSSIAN which include CI facilities there are dedicated CI programs available. Attached are some of the responses that I received. ************************************************************************* I think, in order to asses the behaviour of any method of production calculations, performing a few full-CI ones as benchmarks could be very useful - even if this is rather expensive and is possible for relatively small basis sets only. The full-CI program of Knowles and Handy [P.J. Knowles and N.C. Handy, Chem. Phys. Lett. 111, 315 (1984); Computer Phys. Commun. 54, 75 (1989) - the former describes the algorithm, the latter is the publication of the program] is able to produce one or a few lowest eigenvalues and eigenvectors for the full CI, including ions, triplets etc. Analyzing these solutions you may decide what terms are really important, and so on, and this may help to select the proper method. (Not an easy task.) Good luck! ccl@cric.chemres.hu (Istvan Mayer) ************************************************************************ From: David Heisterberg Although the MOTECC group in IBM has been more or less dissolved, you might try your IBM rep. to see if you can get a copy of ATOMCI. It's written by Sasaki, Sekiya, Noro, Ohtsuki, and Osanai of the Hokkaido University. Dave Heisterberg ************************************************************************ From: hans.lischka@itc.univie.ac.at (Hans Lischka) You can try our COLUMBUS program for carrying out atomic CI calculations. It is a general molecular code to carry out MRCISD calculations using symmetry up to D2h. But atomic calculations are of course also possible. The Vienna version of Columbus is located at our anonymous ftp server ftp.itc.univie.ac.a t. Look into the directory pub/quant/COLUMBUS where you will find a compressed tar file columbus.new.date.tar.Z ('date' stands for the most recent date). After decompressing and de-taring the file look into the file README.NEW for more instructions. Best regards Hans Lischka ************************************************************************** ********************************************************************** Daniel Joubert Department of Physics University of the Witwatersrand P O Wits 2050 Johannesburg South Africa Phone: 27-11-7162059 (international) Fax: 27-11-3398262 (international) e-mail: joubert@physnet.phys.wits.ac.za ********************************************************************** From D.W.Price@reading.ac.uk Thu May 4 06:48:13 1995 Received: from sums1.rdg.ac.uk for D.W.Price@reading.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA26543; Thu, 4 May 1995 06:45:53 -0400 From: Received: from scsscsc3.rdg.ac.uk by sums1.rdg.ac.uk with SMTP - Local (PP); Thu, 4 May 1995 11:45:11 +0100 Date: Thu, 4 May 95 11:45:09 BST Message-Id: <14010.9505041045@scsscsc3.rdg.ac.uk> To: chemistry@ccl.net Subject: public domain MM code. Dear one and all, I am looking for public domain MM code on behalf of a former supervisor, who wants to modify to incorporate various modes of transition metal bonding (for non-commercial reasons I might add). I would appreciate it if anyone could contact me with any suggestions or indeed real code so that I might pass it on. I have already looked on www.ccl.net, but I don't think that MD programs like Moldy are a good starting place, since I believe that idea is that a computer science student will be doing the modifications as a Part II project. I think that maybe even some MM2 code might suffice since the metal-ligand interactions will probably not be described by any really exotic terms. Your help much apreciated. Cheers, Dave From pey@a16pc1.dl.ac.uk Thu May 4 07:03:14 1995 Received: from a16pc1.dl.ac.uk for pey@a16pc1.dl.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA26636; Thu, 4 May 1995 06:58:37 -0400 Received: (from pey@localhost) by a16pc1.dl.ac.uk (8.6.9/8.6.9) id MAA05380 for chemistry@ccl.net; Thu, 4 May 1995 12:05:58 +0100 From: Phillip Young Message-Id: <199505041105.MAA05380@a16pc1.dl.ac.uk> Subject: CCP1 Study Weekend To: chemistry@ccl.net Date: Thu, 4 May 1995 12:05:57 +0100 (GMT+0100) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 3182 CCP1 Study Weekend Quantum Mechanics of Large Systems: Dynamics and Hybrid Methods Date: Dinner Thurs. 22 June to Lunch Sat. 24 June (The CCP1 meeting directly follows the meeting (organised by Dr. C. Thompson) on "Theoretical Calculations in Cancer Research: Progress and Prospects (18-21 Jun.), also in St. Andrews which may also be of interest). Application and Registration: Deadline 1 June 1995 Venue: The University of St. Andrews, Fife Scotland Scope of Meeting: Approximately every two years, the UK CCP1 (Colaborative Computational Project 1: Electronic Structure Methods) organises a "Study Weekend". These are very informal meetings (maximum 45 participants) that are organised around topics that may form the basis of future collaborative work in CCP1. The previous meeting (2 years ago) was organized on Density Functional Theory. The meeting this year in St. Andrews is focussed on methods for studying structure and dynamics that may be applicable to large molecules. Thus the scope of the meeting ranges from "direct dynamics" methods that might be applied at an ab-initio or semi-empirical level, through to hybrid methods that involve mixed QM/MM approaches to methods that involve parameterized potentials. Speaker Topic J. Evanseck (Miami) The Forces which Drive the Molecular Shuttle M. Field (Grenoble) Molecular Dynamics with Ab Initio Potentials J. Gao (Buffalo) Hybrid Methods T. Helgaker (Oslo) Direct Integration of ab initio Molecular Trajectories I. Hillier (Manchester) Use of Hybrid Methods to Model Condensed Phase Structure and Reactivity P. Lyme (Oxford) Hybrid Methods P. Sherwood (Daresbury) Hybrid Methods for the Study of Organometallic Reactivity A. Warshel (Los Angeles) Calculating Chemical Processes in Solution and Proteins I. Williams (Bath) Theoretical Modelling of Glycoside Hydrolysis Registration enquiries and application forms to be sent to Phil Young, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD e-mail pey@dl.ac.uk phone +44-(0)1925-603657 fax +44-(0)1925-603634 Informal enquiries to Professor M. A. Robb, Chemistry Department, King's College, London, Strand, London WC2R 2LS e-mail m.a.robb@kcl.ac.uk phone +44-(0)171-873-2098 fax +44-(0)172-873-2810 ************************************************************************* CCP1 Study Weekend Quantum Mechanics of Large Systems: Dynamics and Hybrid Methods Registration Form NAME:____________________________________________ ADDRESS: ________________________________________ ________________________________________ ________________________________________ ________________________________________ TEL No: ___________________ FAX. No: ___________________ EMAIL: ___________________ Study Weekend Fee: GBP 130.00 (Includes accomdation, tea/coffee breaks, all meals and special conference dinner) (If any special dietary requirements, please indicate) _____________________________________________________ ************** I enclose a cheque for: GBP 130.00 (Please make cheques payable to DARESBURY LABORATORY) From D.W.Price@reading.ac.uk Thu May 4 07:18:15 1995 Received: from sums1.rdg.ac.uk for D.W.Price@reading.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA26782; Thu, 4 May 1995 07:14:47 -0400 From: Received: from scsscsc3.rdg.ac.uk by sums1.rdg.ac.uk with SMTP - Local (PP); Thu, 4 May 1995 12:14:18 +0100 Date: Thu, 4 May 95 12:14:12 BST Message-Id: <14028.9505041114@scsscsc3.rdg.ac.uk> To: chemistry@ccl.net Subject: semi-empirical params for transition metals. Dear one and all, Second and last post for the day. I understand that HyperChem has MNDO, AM1 and PM3 params for transition metals yet I have not seen that many in the literature. Have I missed a huge collection of them or are the the HyperChem params "proprietary", in which case how can their use be justified in publication? Once again comments appreciated. Cheers, Dave From MARYJO@neu.edu Thu May 4 10:03:17 1995 Received: from nuhub.dac.neu.edu for MARYJO@neu.edu by www.ccl.net (8.6.10/930601.1506) id JAA29609; Thu, 4 May 1995 09:57:30 -0400 From: Received: from neu.edu by neu.edu (PMDF V4.3-7 #7628) id <01HQ3NFMH46E8X3SNX@neu.edu>; Thu, 4 May 1995 09:58:41 EST Date: Thu, 04 May 1995 09:58:41 -0500 (EST) Subject: Cobalt mixed-valence compounds? To: chemistry@ccl.net Message-id: <01HQ3NFMH46G8X3SNX@neu.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi there. Is anybody aware of the existence of d6-d7 mixed valence compounds of Co(II)-Co(III)? We would appreciate names/references. Thanks very much, Mary Jo Ondrechen From MARYJO@neu.edu Thu May 4 10:18:18 1995 Received: from nuhub.dac.neu.edu for MARYJO@neu.edu by www.ccl.net (8.6.10/930601.1506) id JAA29573; Thu, 4 May 1995 09:54:49 -0400 From: Received: from neu.edu by neu.edu (PMDF V4.3-7 #7628) id <01HQ3NA3VZCG8X3SNX@neu.edu>; Thu, 4 May 1995 09:55:52 EST Date: Thu, 04 May 1995 09:55:52 -0500 (EST) Subject: finding Raman frequencies To: chemistry@ccl.net Message-id: <01HQ3NA3Z7368X3SNX@neu.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hello everybody! Please help us. Is there a reference work which tabulates the Raman frequencies of inorganic compounds? We are seeking the A1g Raman frequencies of some simple octahedral complexes. A few are in Nakamoto's book, and we've found a few the old-fashioned way, digging through the literature. Does anybody know an easier way? Is there a database, or a collected reference source? Thanks very much. If anyone has knowledge of such sources, we would appreciate it. Thanks very much, Mary Jo Ondrechen From polowin@hyper.hyper.com Thu May 4 10:48:21 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id KAA00541; Thu, 4 May 1995 10:38:14 -0400 Received: from hyper.hyper.com (hyper.hyper.com [204.50.3.217]) by www.hyper.com (8.6.9/8.6.9) with SMTP id KAA00286; Thu, 4 May 1995 10:29:59 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:D.W.Price@reading.ac.uk id AA01230; Thu, 4 May 95 10:43:20 -0400 Date: Thu, 4 May 95 10:43:20 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9505041443.AA01230@hyper.hyper.com> To: Subject: Re: semi-empirical params for transition metals. Cc: chemistry@ccl.net > From: > Date: Thu, 4 May 95 12:14:12 BST > Subject: CCL:semi-empirical params for transition metals. > > Second and last post for the day. I understand that > HyperChem has MNDO, AM1 and PM3 params for transition metals yet I have > not seen that many in the literature. Have I missed a huge collection of > them or are the the HyperChem params "proprietary", in which case how > can their use be justified in publication? The parameters that are distributed with HyperChem all come from articles in respected refereed journals. Our MNDO parameters include data for atoms through Cl, less noble gases, Na and Mg, plus Ge and I; AM1 parameters through Cl, less noble gases, Na and Mg, plus Zn, Ge, Br, and I; PM3 parameters through Cl, less noble gases, Li, B, and Na, plus Zn through Br and Cd through I. The ZINDO/1 parameters cover the periodic table through Cl, less noble gases, plus K through Zn and Y through Cd. So if by "transition metals" you mean the d-block elements, we don't have MNDO, AM1, or PM3 parameters for those; they can be modelled by ZINDO/1. Any element through iodine can be handled by at least one of the semi-empirical models, with the exceptions of Rb and Sr. All of the literature references are in the appropriate chapters of the _Computational Chemistry_ book that comes with HyperChem, and I suppose that I could compile that information on request. (I think I'd want to check with my boss before I'd distribute such a list freely.) Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From nick@BCH.UMontreal.CA Thu May 4 11:33:22 1995 Received: from condor.CC.UMontreal.CA for nick@BCH.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id LAA01727; Thu, 4 May 1995 11:25:31 -0400 Received: from merck.BCH.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA14363 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Thu, 4 May 1995 11:25:06 -0400 Received: from crysbio1.BCH.UMontreal.CA by merck.BCH.UMontreal.CA (940816.SGI.8.6.9/5.17) id LAA10633; Thu, 4 May 1995 11:26:06 -0400 Received: by crysbio1.BCH.UMontreal.CA (931110.SGI/5.17) id AA22693; Thu, 4 May 95 11:25:25 -0400 Date: Thu, 4 May 95 11:25:25 -0400 From: nick@BCH.UMontreal.CA (Nick Blom) Message-Id: <9505041125.ZM22691@crysbio1.BCH.UMontreal.CA> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@ccl.net Subject: CCL:water molecule generation Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear Readers, Presumably a trivial question for you CCL-ers, but does anyone know of a program/algorithm which I can use to generate a random distribution of water molecules in X solvation layers around a (small) molecule? Any pointer to this subject is much appreciated. Nick -- ================================================================== Dr. Nick Blom Tel : +1-514-3436111 ext 5352 Departement de Biochimie Fax : +1-514-3432210 Universite de Montreal Email: nick@bch.umontreal.ca C.P. 6128, Station Centre-Ville Montreal, PQ, H3C 3J7 Canada ================================================================== From polowin@hyper.hyper.com Thu May 4 12:18:20 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id MAA02886; Thu, 4 May 1995 12:13:45 -0400 Received: from hyper.hyper.com (hyper.hyper.com [204.50.3.217]) by www.hyper.com (8.6.9/8.6.9) with SMTP id MAA00568; Thu, 4 May 1995 12:06:30 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:wong@chem.chemistry.uq.oz.au id AA02329; Thu, 4 May 95 12:21:17 -0400 Date: Thu, 4 May 95 12:21:17 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9505041621.AA02329@hyper.hyper.com> To: wong@chem.chemistry.uq.oz.au (Richard Wong) Subject: Re: summary (II): teaching material for computational chemistry Cc: chemistry@ccl.net > Date: Sun, 3 May 1998 23:03:19 +0900 > From: wong@chem.chemistry.uq.oz.au (Richard Wong) > Subject: CCL:summary (II): teaching material for computational chemistry > and some more standard computer engines. > > >From Dan Thomas (CHMTHOM@vm.uoguelph.ca ) > > programs (we used Hyperchem from AutoDesk). Hence I > > From: ranck@albert.etown.edu (John P. Ranck) > activities and development are related to the molecular modeling program > HyperChem by Autodesk, Inc. These, and several other respondents, referred to HyperChem. While we're very pleased that our software is being used in this way, I'd like to point out that HyperChem is by Hypercube, not by AutoDesk. Our products were licensed to them for distribution but this is no longer the case. They no longer sell nor support our products; for information, support, etc., people should contact us directly if we do not have a local distributor. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From mn1@helix.nih.gov Thu May 4 12:33:20 1995 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.6.10/930601.1506) id MAA02971; Thu, 4 May 1995 12:18:50 -0400 Received: by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA04094; Thu, 4 May 95 12:18:45 -0400 Date: Thu, 4 May 95 12:18:45 -0400 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <9505041618.AA04094@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: Personal Structure/Bioassay/Inventory DB's Cc: mn1@helix.nih.gov Dear CCL'ers, We'd like to ask everyone for their experiences and recommendations as to what solutions/programs people have come up with for creation and management of personal and project-oriented chemical databases. This means that the number of compounds in the database would typically be up to a few hundred or maybe 1000. Such a database (system) would ideally - allow storage and search of 2D chemical structures, numerical data such as bioassay results and inventory data, textual data such as comments and planned steps in a project, reference data such as literature references etc. A really *good* system would allow intelligent handling of semi-quantitative data such as "IC50 > 100uM" for the purposes of queries, sorting etc.; - allow "upward linking", i.e. to molecular modeling (programs). It may, but need not, be a module of a molecular modeling package; - allow "horizontal linking", i.e. to other, larger-scale database systems such as Oracle or INGRESS; - allow "downward linking", i.e. to word processing, DTP and similar programs for the purpose of manuscript and presentation preparation. It should at least allow printing of publication-quality output such as tables containing 2D structures etc., but should ideally allow to create, e.g., PostScript files and/or export output to the common word processor formats such as WordPerfect, Word etc. [this is a very important requirement for what *our* group is looking for]; - be available on, and allow seamless data transfer between, the platforms/OS's Unix, PC's (DOS(?) / Windows / OS/2), Mac's; - be easy to install, maintain, and use even for a non-database expert; in particular, the database definition (number, order, name of columns, type of data etc.) should be easily changeable as the project evolves; - be as low-cost as possible, or even an outright public domain program. We are of course aware of a number of programs that fulfill at least some of the above requirements, a few of them having been around for quite some time; but even if they are "just" a module in a chemical information of molecular modeling package, they tend to be quite, if not very, expensive. A search in the CCL archives turned up a few summary postings on similar questions about 1 1/2 years ago. So we wondered whether people have come up with anything new in the meantime. Answers from commercial companies are certainly welcome, but we are especially interested to hear from individual researches or small groups who might have implemented a solution (for example by basing a system on "low-end", and low-cost, commercial programs for Windows or Mac's) that might be easily duplicated by others. Of course, if such a solution would be available in the public domain, even better.... I will summarize for the Net if I get useful answers. Marc C. Nicklaus ------------------------------------------------------------------------ Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 ------------------------------------------------------------------------ From mail!craigs@softshell.com Thu May 4 16:33:22 1995 Received: from uucp-1.csn.net for mail!craigs@softshell.com by www.ccl.net (8.6.10/930601.1506) id QAA08643; Thu, 4 May 1995 16:19:59 -0400 Received: from mail.UUCP (uucp@localhost) by uucp-1.csn.net (8.6.12/8.6.9) with UUCP id OAA12556 for CHEMISTRY@ccl.net; Thu, 4 May 1995 14:19:59 -0600 Message-Id: <199505042019.OAA12556@uucp-1.csn.net> Date: 4 May 1995 13:39:41 -0700 From: "Craig Shelley" Subject: Re: CCL-Personal Structure/B To: CHEMISTRY@ccl.net CC: "M. Nicklaus" Reply to: RE>CCL:Personal Structure/Bioassay/I Entropy from SoftShell will ship in late May. It is intended for personal or small project databases and fits most of your requirements. The price is $599 business, $399 academic or government, $99 student. It requires our structure drawing programs, ChemIntosh or ChemWindow, . - allow storage and search of 2D chemical structures, numerical data such as bioassay results and inventory data, textual data such as comments and planned steps in a project, reference data such as literature references etc. A really *good* system would allow intelligent handling of semi-quantitative data such as "IC50 > 100uM" for the purposes of queries, sorting etc.; >>It should satisfy these needs, or at least most of them - it is not entirely clear to me based on this comment. - allow "upward linking", i.e. to molecular modeling (programs). It may, but need not, be a module of a molecular modeling package; >> You can save structures as MDL molfiles that can be transferred to many molecular modeling packages. It also supports SCF, a nonproprietary chemistry standard that we are glad to share with others. - allow "horizontal linking", i.e. to other, larger-scale database systems such as Oracle or INGRESS; >> It cannot do this in the first release. MDL SDfiles can be imported into Entropy. - allow "downward linking", i.e. to word processing, DTP and similar programs for the purpose of manuscript and presentation preparation. It should at least allow printing of publication-quality output such as tables containing 2D structures etc., but should ideally allow to create, e.g., PostScript files and/or export output to the common word processor formats such as WordPerfect, Word etc. [this is a very important requirement for what *our* group is looking for]; >> Yes. This is what we specialize in. - be available on, and allow seamless data transfer between, the platforms/OS's Unix, PC's (DOS(?) / Windows / OS/2), Mac's; >> Available for Windows and Macintosh. The Entropy file format is the same for both platforms. The files can be transferred or placed on servers accessible to both Window and Macintosh computers. - be easy to install, maintain, and use even for a non-database expert; in particular, the database definition (number, order, name of columns, type of data etc.) should be easily changeable as the project evolves; >> We have tried to make this product simple. We had 400 Entropy beta testers that were very helpful. Entropy excels at creating databases without formatting too. - be as low-cost as possible, or even an outright public domain program. >> It's not free. No matter how simple a database program is, you invest time in creating the data for it. Would you really want an unsupported product that you invest a significant amount of time in? For information on Entropy or our spring catalog of chemistry products, send email to info@softshell.com. Please don't send general information requests to me. Craig Shelley, President SoftShell craigs@softshell.com From TANG@kitten.chem.uh.edu Thu May 4 18:48:22 1995 Received: from kitten.chem.uh.edu for TANG@kitten.chem.uh.edu by www.ccl.net (8.6.10/930601.1506) id SAA11773; Thu, 4 May 1995 18:33:49 -0400 Date: Thu, 4 May 1995 17:33:49 -0500 (CDT) From: "H. Tang (UH-Chem)" To: chemistry@ccl.net Message-Id: <950504173349.24400dae@kitten.chem.uh.edu> Subject: contour plot program Hi, there, Could anyone please give me some info as to where I can get a plotting program (in Fortran or C) that can draw 2-D molecular orbital contour map for MO's with STO basis set (including d orbitals)? Ideally such a program can show 2-d orbital contour maps on X-window screen and optionally output such images into postscript file for printing. I would very much like to have something like PLTORB that comes with GAMESS package, but unfortuantely that PLTORB doesn't take Slater-type d orbitals as basis functions. Thanks a lot in advance for any info. Huang TANG