From owner-chemistry@ccl.net Wed Jul 19 02:10:44 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id CAA00547; Wed, 19 Jul 1995 02:00:04 -0400 From: Received: from rzurs4.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA16602; Wed, 19 Jul 95 08:00:00 +0200 Received: by rzurs4.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA36284; Wed, 19 Jul 1995 08:00:00 +0200 Message-Id: <9507190600.AA36284@rzurs4.unizh.ch> Subject: Chem-X for Windows To: chemistry@ccl.net Date: Wed, 19 Jul 1995 07:59:59 +0200 (MEST) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Content-Length: 328 Dear Colleagues; I would appreciate hearing from people who use (or have used) Chem-X for Windows, particularly with respect to how they feel that the programme performs relative to other similar programmes that are available. Thanks in advance to all responders. Sincerely, S. Shapiro ZH, CH toukie@zui.unizh.ch From owner-chemistry@ccl.net Wed Jul 19 02:40:47 1995 Received: from interramp.com for us005755@interramp.com by www.ccl.net (8.6.10/930601.1506) id CAA01027; Wed, 19 Jul 1995 02:27:28 -0400 Received: from .interramp.com by interramp.com (8.6.10/SMI-4.1.3-PSI-pop-local) id CAA15699; Wed, 19 Jul 1995 02:27:27 -0400 Date: Wed, 19 Jul 95 02:18:47 PDT From: Scott William Chinn Subject: 2D to 3D structure conversion To: chemistry@ccl.net X-Mailer: Chameleon - TCP/IP for Windows by NetManage, Inc. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I understand that programs such as CONCORD, CORINA and CHEM-X can convert 2D structures to 3D. I have a number of 2D structures which I would like to convert to 3D and then store in a relational database. Is this possible? What does the 3D data look like? I have heard that CHEM-X will give you something like 400 bitwise operators, which somehow describe the 3D stucture. Is this correct? Any comments would be most helpful. THANKS! Scott Name: Scott William Chinn E-mail: us005755@pop3.interramp.com (Scott William Chinn) From owner-chemistry@ccl.net Wed Jul 19 03:40:54 1995 Received: from jake.chem.unsw.EDU.AU for michaels@jake.chem.unsw.EDU.AU by www.ccl.net (8.6.10/930601.1506) id DAA01823; Wed, 19 Jul 1995 03:30:42 -0400 Received: by jake.chem.unsw.EDU.AU (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA18850; Wed, 19 Jul 95 17:32:22 -0700 From: michaels@jake.chem.unsw.EDU.AU (Michael Shephard) Message-Id: <9507200032.AA18850@jake.chem.unsw.EDU.AU> Subject: Compiling Mopac93 on an SGI Summary To: chemistry@ccl.net Date: Wed, 19 Jul 95 17:32:22 PDT X-Mailer: ELM [version 2.3 PL11] **************** Original Post **************** I am having difficulty in compiling Mopac93 (Release 2 obtained from QCPE) for an SGI machine (R4400 Indigo Irix 5.2) Well, actually it compiles OK without error but the mopac.exe produced doesn't work very well at all. Is there am SGI version of the source, or is the sun source supplied the "generic unix version", or possibly there is an SGI version of the makefile? **************** The replies I recieved can be basically summarized as: "We had no problem in compiling Mopac93 for an SGI although the supplied job submission script, mopac.csh, is a dud." followed by an offer of help. Thanks to: Georg Ostertag Satyam Steve Bowlus Walter E. Reiher III However, Steve Bowlus and Walter E. Reiher III noted that it may be the flags supplied to the compiler that may be causing the problems and on examining extracts of their makefiles, this proved to be the case. The key compiler option missing from the Mopac93R2 makefile was the "-static" flag. The modifications to the makefile (as given by Walter E. Reiher III) are: Note that the "SPARC" flags have been modified so they are now "SGI" flags. It would be more elegant to add a seperate SGI section to the makefile so it can both 'make sgi' and 'make sparc'. ************************ Modified Makefile flags (a "-mips2" flag can be added to SPARCFFLAGS depending on the SGI machine mopac is being compiled for) ************************ SPARCFC = f77 SPARCFFLAGS = -O -static -Olimit 1350 SPARCCPP = do_cpp_sgi.csh SPARCEXE = ../mopac.exe SPARCEXTRAS = blas.o ********************** do_cpp_sgi.csh script (place in the mopac_sun_source directory) ********************** #!/bin/csh -f # # DO_CPP_SGI.csh # Run the C preprocessor on SGI # # WER # Tue Feb 22 13:45:50 PST 1994 # # f77 -P $1 mv `basename $1 .f`.i $2 **************************** -- _________________________________________________________________________ | Michael Shephard. | M.Shephard@unsw.EDU.AU | | University of New South Wales. | michaels@jake.chem.unsw.EDU.AU | | Australia | | From owner-chemistry@ccl.net Wed Jul 19 07:40:52 1995 Received: from swan.wcc.wesleyan.edu for ravishan@swan.wcc.wesleyan.edu by www.ccl.net (8.6.10/930601.1506) id HAA03620; Wed, 19 Jul 1995 07:37:09 -0400 Received: by swan.wcc.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA16869; Wed, 19 Jul 1995 07:42:35 -0400 Date: Wed, 19 Jul 1995 07:42:35 -0400 Message-Id: <9507191142.AA16869@swan.wcc.wesleyan.edu> From: "G. Ravishanker" To: chemistry@ccl.net Subject: Color Flatbed Scanners Hi We are looking into purchasing a color flatbed scanner, presumably one that can hook upto either a PC or a Mac (A network one would be even better...) to scan color figures (8.5" X 11") in regular paper, transparencies and more importantly color slides. If you have any suggestions, please send them to me. Thanks in advance. Ravi From owner-chemistry@ccl.net Wed Jul 19 08:25:49 1995 Received: from biol.unlp.edu.ar for pis_diez@nahuel.biol.unlp.edu.ar by www.ccl.net (8.6.10/930601.1506) id IAA04134; Wed, 19 Jul 1995 08:14:41 -0400 Received: from jubert.biol.unlp.edu.ar (jubert.biol.unlp.edu.ar [163.10.7.25]) by biol.unlp.edu.ar (8.6.9/8.6.9) with SMTP id JAA07469 for ; Wed, 19 Jul 1995 09:15:26 -0300 Date: Wed, 19 Jul 1995 09:15:26 -0300 Message-Id: <199507191215.JAA07469@biol.unlp.edu.ar> X-Sender: pis_diez@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: pis_diez@nahuel.biol.unlp.edu.ar (Reinaldo Pis Diez) Subject: Book on Parallel Programming Hi netters, I dont have experience in parallel programming in Fortran but I'm interested in learning about it. Any references about books on the subject will be welcome. Send answers to me please. I'll summarize to the net. Thanks in advance, Reinaldo From owner-chemistry@ccl.net Wed Jul 19 09:40:52 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id JAA05605; Wed, 19 Jul 1995 09:38:23 -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 JAA22936; Wed, 19 Jul 1995 09:28:00 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:us005755@interramp.com id AA02893; Wed, 19 Jul 95 09:48:33 -0400 Date: Wed, 19 Jul 95 09:48:33 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9507191348.AA02893@hyper.hyper.com> To: Scott William Chinn Subject: Re: CCL:2D to 3D structure conversion Cc: chemistry@ccl.net > Date: Wed, 19 Jul 95 02:18:47 PDT > From: Scott William Chinn > Subject: CCL:2D to 3D structure conversion > > I understand that programs such as CONCORD, CORINA and CHEM-X > can convert 2D structures to 3D. > > I have a number of 2D structures which I would like to > convert to 3D and then store in a relational database. > > Is this possible? What does the 3D data look like? I have heard > that CHEM-X will give you something like 400 bitwise operators, which > somehow describe the 3D stucture. Is this correct? Conversion from 2D to 3D is a function offered by several packages (including ours). Basically, a set of relatively simple rules is used to generate 3D geometry, using standard bond lengths and angles. The big problem is that the 2D structure is usually quite different from the desired 3D result; often the 2D structure doesn't have a lot of cues for stereochemistry or overall conformation. You should check the results of such an automated conversion before using them. (After all, even in doing a 3D structural optimization by standard methods one sometimes finds a local minimum that is, by the standards of an intelligent chemist, obviously a poor structure. A 2D --> 3D structure conversion is a still cruder operation.) I don't know relational databases. When HyperChem does a 2D --> 3D conversion, what comes out is a 3D structure: each atom has 3D coordinates and a set of bonds to other atoms. 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 owner-chemistry@ccl.net Wed Jul 19 09:55:50 1995 Received: from cornell.edu for brucec@arthur.bio.cornell.edu by www.ccl.net (8.6.10/930601.1506) id JAA05697; Wed, 19 Jul 1995 09:41:30 -0400 Received: from arthur.bio.cornell.edu (ARTHUR.BIO.CORNELL.EDU [128.84.203.23]) by cornell.edu (8.6.9/8.6.9) with SMTP id JAA05445 for ; Wed, 19 Jul 1995 09:41:29 -0400 Date: Wed, 19 Jul 1995 09:34:29 -0400 (EDT) From: "Bruce W. Church" To: CHEMISTRY@ccl.net Subject: Rasmol 2.5 and Tk 4.0 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Has anyone managed to get interproccess communication using Tk4.0 to work with RasMol 2.5.1 via the send command? Send works fine with Tk3.6 but RasMol does not even show up as a registered interpreter when Tk4.0 is running. I'm not on the list so please respond to my email address. Thanks in advance, Bruce Church bwc1@cornell.edu From owner-chemistry@ccl.net Wed Jul 19 09:55:53 1995 Received: from relay3.UU.NET for frisch@lorentzian.com by www.ccl.net (8.6.10/930601.1506) id JAA05691; Wed, 19 Jul 1995 09:41:23 -0400 Received: from uucp3.UU.NET by relay3.UU.NET with SMTP id QQyzbi04637; Wed, 19 Jul 1995 09:41:22 -0400 Received: from m10.UUCP by uucp3.UU.NET with UUCP/RMAIL ; Wed, 19 Jul 1995 09:41:21 -0400 Received: from mjf by m10.lorentzian.com; Wed, 19 Jul 1995 09:38:46 -0400 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA17356; Wed, 19 Jul 1995 09:41:28 -0400 From: frisch@lorentzian.com (Mike Frisch) Message-Id: <9507191341.AA17356@mjf> Subject: Re: CCL:G94 warning against LANL1DZ To: chemistry@ccl.net Date: Wed, 19 Jul 1995 09:41:27 -0400 (EDT) In-Reply-To: <199507182056.PAA35571@audumla.students.wisc.edu> from "" at Jul 18, 95 03:56:52 pm X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 888 Eric V. Patterson writes: > > Dear Netters- > In the G94 User's Reference (pg. 23), a small footnote warns that > the use of LANL1DZ is "strongly discouraged". Can someone tell me why? > The best I can tell, LANL1DZ and LANL2DZ only differ in the use of D95V for > the former and D95 for the latter on first row atoms. Is there some > general flaw with LANL1DZ that I should be aware of? Any help is > appreciated. > > Eric > LAN2 and LAN1 differ in how many electrons are replaced by the ECP for some elements (near the right in each row of transition metals): LANL2 includes the next lower s and p electrons in the valence (i.e., does not replace them with the core potential) and this produces considerably better reliability. The note about discouraging LANL1 is at the request of Jeff Hay; refer to his original papers on these potentials for details. Mike Frisch From owner-chemistry@ccl.net Wed Jul 19 09:57:42 1995 Received: from wugate.wustl.edu for toni@athe.wustl.edu by www.ccl.net (8.6.10/930601.1506) id JAA05804; Wed, 19 Jul 1995 09:44:33 -0400 Received: from athe.wustl.edu (athe.wustl.edu [128.252.122.173]) by wugate.wustl.edu (8.6.12/8.6.11) with SMTP id IAA20757; Wed, 19 Jul 1995 08:44:32 -0500 Received: by athe.wustl.edu (5.x/SMI-SVR4) id AA03740; Wed, 19 Jul 1995 08:44:31 -0500 Date: Wed, 19 Jul 1995 08:44:31 -0500 From: toni@athe.wustl.edu (Toni Kazic) Message-Id: <9507191344.AA03740@athe.wustl.edu> To: us005755@interramp.com Cc: chemistry@ccl.net In-Reply-To: (message from Scott William Chinn on Wed, 19 Jul 95 02:18:47 PDT) Subject: Re: CCL:2D to 3D structure conversion Scott, It is certainly possible. I have some experience with CONCORD, having used it to convert isomeric SMILES strings to pdb files (there are more choices of input and output formats). The pdb files produced contain the smiles string, the Cartesian coordinates, and a connection table, and can easily be read by humans or other programs. You can view several hundred at http://ibc.wustl.edu/klotho/. If your SMILES string doesn't specify the stereochemistry, CONCORD will try and choose for you. The structures it gets usually accord pretty well with both chemical intuition and crystal structure (see J. Chem. Info CS 33:155-163, 1993), though it does have limitations and does sometimes produce a howler. I have no experience with Corina yet, but from what I hear and read its strengths are complementary to CONCORD's weaknesses and would be a good alternative (please let's not have a flame war). They now have a free email server, and I'm planning to try it out (it's been reported on this list just recently). I have no experience with ChemX. The hardest part may be generating the input for the conversion program; if you think Klotho would be of some assistance to you please let me know. You may be able to find coordinates for your molecules. For example the NCI has its files up on a gopher server, though last time I looked there was no easy way of retrieving a specific molecule. Try the NIH web site, I think there is a pointer from there (sorry I am unable just now to give you the complete address). Data from Cambridge Crystallographic Database are proprietary. I know a number of software vendors sell databases of small molecules in various forms, usually bundled with their software. You may want to give some thought to the types of queries you wish to run: this has a significant impact on choice of database model, organization of the database, and representation of the data. Good luck, Toni Kazic Institute for Biomedical Computing Washington University From owner-chemistry@ccl.net Wed Jul 19 10:25:56 1995 Received: from crab.rutgers.edu for burke@crab.rutgers.edu by www.ccl.net (8.6.10/930601.1506) id KAA06603; Wed, 19 Jul 1995 10:23:36 -0400 Received: (from burke@localhost) by crab.rutgers.edu (8.6.12+bestmx+oldruq+newsunq+grosshack/8.6.12) id KAA29430 for chemistry@ccl.net; Wed, 19 Jul 1995 10:23:24 -0400 Date: Wed, 19 Jul 95 10:23:24 EDT From: Luke Anthony Burke To: chemistry@ccl.net Subject: rotational spec Message-ID: Dear CCLers: Would anyone know of any programs (for any platform) that calculate the rotational eigenvector-eigenvalue problem for any type of molecule? Please send responses (and requests to share the responses) directly to my e-mail address. Thanks in advance, Luke Anthony Burke tel:609-225-6158 Department of Chemistry fax:609-225-6506 Rutgers University e-mail: Camden, NJ 08102 burke@camden.rutgers.edu USA From owner-chemistry@ccl.net Wed Jul 19 09:41:32 1995 Received: from cornell.edu for brucec@arthur.bio.cornell.edu by www.ccl.net (8.6.10/930601.1506) id JAA05697; Wed, 19 Jul 1995 09:41:30 -0400 Received: from arthur.bio.cornell.edu (ARTHUR.BIO.CORNELL.EDU [128.84.203.23]) by cornell.edu (8.6.9/8.6.9) with SMTP id JAA05445 for ; Wed, 19 Jul 1995 09:41:29 -0400 Date: Wed, 19 Jul 1995 09:34:29 -0400 (EDT) From: "Bruce W. Church" To: CHEMISTRY@ccl.net Subject: Rasmol 2.5 and Tk 4.0 Message-ID: Hi Has anyone managed to get interproccess communication using Tk4.0 to work with RasMol 2.5.1 via the send command? Send works fine with Tk3.6 but RasMol does not even show up as a registered interpreter when Tk4.0 is running. I'm not on the list so please respond to my email address. Thanks in advance, Bruce Church bwc1@cornell.edu From owner-chemistry@ccl.net Wed Jul 19 11:55:54 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.10/930601.1506) id LAA08885; Wed, 19 Jul 1995 11:47:51 -0400 Date: Wed, 19 Jul 1995 11:47:51 -0400 From: Jan Labanowski Message-Id: <199507191547.LAA08885@www.ccl.net> To: chemistry@ccl.net Subject: Add: Protein Adviser - Viewing, Analysis, Drawing Cc: jkl@ccl.net And another one: Protein Adviser - A Biomolecular Structure Viewer, Analysis and Drawing Software Protein Adviser is a tool to visualize, analyze and draw biomolecular structures. It allows for easy manipulation of all entries in the Protein Data Bank: Proteins, DNA and compounds bound to them. The program provides: 1. Structure Viewing - animation and stereo views, alpha-carbon trace, etc. 2. Distance based Structure Picking 3. Sequence based Structure Manipulation 4. 3D Structure Comparison - extracting of common substructures. 5. 3D Structure Drawing - coloring and labeling of residues, bases and compounds that can be easily moved to other Macintosh DTP software with copy and paste. 6. Other features include: Id Code Search for specified structures from Brookhaven Protein Data Bank, and Output in forms of PostScript, PICT and PDB. Protein Adviser runs on Macintosh computers with System 7 or later with 5MB RAM. Computer Chemistry Section Fujitsu Kyushu System Engineering LTD Hakata Eki Mae 1-5-1, Hakata-ku, Fukuoka 812, Japan TEL: +81-92-472-0714; Fax: +81-92-483-0663 E-mail: ccs@fqs.fujitsu.co.jp From owner-chemistry@ccl.net Wed Jul 19 11:57:34 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.10/930601.1506) id LAA08846; Wed, 19 Jul 1995 11:45:51 -0400 Date: Wed, 19 Jul 1995 11:45:51 -0400 From: Jan Labanowski Message-Id: <199507191545.LAA08846@www.ccl.net> To: Chemistry@ccl.net Subject: Add: LiqCryst - Dbase of Liquid Crystal Compounds Cc: jkl@ccl.net I was asked to post this short add: LiqCryst - Database of Liquid Crystalline Compounds for Personal Computers (by Volkmar Vill, Institute of Organic Chemistry, University of Hamburg) LiqCryst is an integrated system of data and functions. LiqCryst contains the knowledge about all thermotropic liquid crystals. More than 60 000 structu- res are extracted and carefully checked from more than 10 000 references. Included are calamitics, discotics, polymers, surfactants, and lipids. Compiled for all compounds are phase schemes, transition temperatures, elastic constants, spontaneous polarizations, indications to spectroscopy, etc. Sources: journals, books, patent literature, conference proceedings and PhD theses. The program allows quick search for substructures, similarity, chemical elements, phase sequences, transition temperatures, physical measurements and references. Compounds are displayed in tables. Homologous series can be expressed in a graph. LiqCryst allows very simple statistical analysis of structure-property-relationship and prediction of transition temperatures of new compounds by statistical extrapolation from the data of known similar compounds. System Requirements: IBM-compatible PC (386+), 600 kB free RA and about 15 MB disc space. Distribution and further information available from: Fujitsu Kyushu System (FQS), Computer Chemistry Section Hakata Eki Mae 1-5-1, Hakata-ku, Fukuoka 812, Japan TEL: +[81] (92) 472 0714 From owner-chemistry@ccl.net Wed Jul 19 13:40:55 1995 Received: from Mailer.Uni-Marburg.DE for SERGEI@ps1515.chemie.uni-marburg.de by www.ccl.net (8.6.10/930601.1506) id NAA11015; Wed, 19 Jul 1995 13:29:47 -0400 Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA29461; Wed, 19 Jul 1995 19:28:59 +0200 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.20); 19 Jul 95 19:28:33 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.20); 19 Jul 95 19:28:10 GMT+2 To: chemistry@ccl.net From: "Sergei Vyboishchikov" Date: 19 Jul 95 19:28:04 MDT Subject: Literature on Coupled Cluster Wanted Return-Receipt-To: "Sergei Vyboishchikov" Priority: normal X-Mailer: Pegasus Mail v2.3 (R5). Message-Id: <21A8F8F51A8@ps1515.chemie.uni-marburg.de> Dear Netters, I am looking for reviews concerning Coupled Cluster methods and Quadratic Configuration Interaction methods. Let me thank you in advance. Sergei Vyboishchikov Universitaet Marburg From owner-chemistry@ccl.net Wed Jul 19 13:55:56 1995 Received: from herzberg.ca.sandia.gov for ejfried@herzberg.ca.sandia.gov by www.ccl.net (8.6.10/930601.1506) id NAA11307; Wed, 19 Jul 1995 13:42:23 -0400 Received: (from ejfried@localhost) by herzberg.ca.sandia.gov (8.6.11/8.6.10) id RAA03670; Wed, 19 Jul 1995 17:40:56 GMT From: "Ernest Friedman-Hill" Message-Id: <9507191040.ZM3668@herzberg> Date: Wed, 19 Jul 1995 10:40:56 -0700 In-Reply-To: "Bruce W. Church" "CCL:Rasmol 2.5 and Tk 4.0" (Jul 19, 9:34am) References: X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: "Bruce W. Church" , CHEMISTRY@ccl.net Subject: Re: CCL:Rasmol 2.5 and Tk 4.0 Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Jul 19, 9:34am, Bruce W. Church wrote: > Hi > Has anyone managed to get interproccess communication using > Tk4.0 to work with RasMol 2.5.1 via the send command? Send works > fine with Tk3.6 but RasMol does not even show up as a registered interpreter > when Tk4.0 is running. >-- End of excerpt from Bruce W. Church Wow, nasty. I was just looking at the source. Rasmol does not use libtk, it uses a home-made way of interfacing with Tk's "send" command. I imagine that rasmol doesn't work with Tk4.0 because how send works has changed in some subtle way. Someone might be able to enlighten us. Software engineering has its place! -- --------------------------------------------------------- Ernest Friedman-Hill Senior Member of Technical Staff Scientific Computing Department Sandia National Laboratories Org. 8117, MS 9214 PO Box 969 Livermore, CA 94550 From owner-chemistry@ccl.net Wed Jul 19 14:25:57 1995 Received: from nmr400.bgsu.edu.noname for dychen@nmr400.bgsu.edu by www.ccl.net (8.6.10/930601.1506) id OAA11892; Wed, 19 Jul 1995 14:11:00 -0400 Received: by nmr400.bgsu.edu.noname (4.1/SMI-4.1) id AA19266; Wed, 19 Jul 95 14:12:19 EDT Date: Wed, 19 Jul 95 14:12:19 EDT From: dychen@nmr400.bgsu.edu (D. Y. Chen) Message-Id: <9507191812.AA19266@nmr400.bgsu.edu.noname> To: chemistry@ccl.net Subject: msi packages hello everyone, as i understand, our university is on an evaluation process for the package(s) licensed to msi (molecular simulations inc.), there are quanta, charm, x-plor, nmr compass and nmrpipe... i'd like to hear from people who have experience on these packages. any feedback, good or bad, will help us to evaluate this deal. i was also told nmrpipe is free distributed and would like to know more about obtaining one copy of it. many thanks!! chen (as usual, i will summarize the responses if people are interested.)