From chemistry-request@www.ccl.net Sun Oct 25 18:19:34 1998 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA23877 Sun, 25 Oct 1998 18:19:34 -0500 (EST) Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.14]) by ccshst09.cs.uoguelph.ca (8.8.6/8.8.6) with SMTP id SAA13407 for ; Sun, 25 Oct 1998 18:19:25 -0500 (EST) Date: Sun, 25 Oct 1998 18:19:24 -0500 (EST) From: Ruth Tanner X-Sender: rtanner@ccshst01 To: CCL Subject: Question Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am looking for a really simple program (that is freeware, shareware, or very inexpensive). Other than Moplot, are there any programs that can read in Gaussian94 (or 98) FREQUENCY output files and display the vibrations in the form of an animation or an understandable drawing? thanks, Ruth ----------------------------------------------------------------------------- Ruth Tanner rtanner@uoguelph.ca Masters Student in Physical Chemistry Chemistry Department B.Sc. Chemical Physics (Co-op) Minor in English Literature University of Guelph http://www.uoguelph.ca/~rtanner/ ---------------------------------------------------------------------------- "The only way to atone for being occasionally a little over-dressed is by being always absolutely over-educated." Oscar Wilde ============================================================================ From chemistry-request@www.ccl.net Sun Oct 25 21:42:42 1998 Received: from eagle.fste.ac.cowan.edu.au (eagle.fste.ac.cowan.edu.au [139.230.170.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA12161 Sun, 25 Oct 1998 21:42:39 -0500 (EST) Received: from eagle ([139.230.166.144]) by eagle.fste.ac.cowan.edu.au (8.8.8/8.8.8) with SMTP id KAA13626; Mon, 26 Oct 1998 10:42:17 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7Bit X-Mailer: BeyondMail for Windows/SMTP 2.2 To: chemistry@www.ccl.net From: "Kieran F Lim (Lim Pak Kwan)" Subject: a good graphing analysis package? Date: Wed, 21 Oct 1998 16:04:46 -0800 X-BeyondMail-Priority: 1 Message-Id: MIME-Version: 1.0 text/plain; charset="us-ascii" Cc: chemistry@uniserve.edu.au,molecular-dynamics-news@mailbase.ac.uk,physics@uniserve.edu.au,spectroscopy-group@mailbase.ac.uk Reply-To: "Kieran F Lim (Lim Pak Kwan)" Conversation-Id: We are seeking a dual platform (Mac and PC) graphing and analysis package. This should have the ability to do - curve fitting (including user-defined functions) - 2-d and 3-d plots - plots suitable for insertion into both hardcopy and electronic documents (not everthing does the latter well!) Can you recommend a package based on your experiences? Sorry if you get multiple copies of this message. Thank you, Kieran ------------------------------------------------------------ Dr Kieran F Lim Biol. and Chemical Sciences (Lim Pak Kwan) Deakin University ph: + [61] (3) 5227-2146 Geelong VIC 3217 fax: + [61] (3) 5227-1040 AUSTRALIA mailto:lim@deakin.edu.au http://www.deakin.edu.au/~lim From chemistry-request@www.ccl.net Fri Oct 23 04:38:31 1998 Received: from anduril.Austria.EU.net (anduril.Austria.EU.net [193.154.160.104]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA22357 Fri, 23 Oct 1998 04:38:26 -0400 (EDT) Received: from apollon.bender.co.at (apollon.bender.co.at [193.154.107.33]) by anduril.Austria.EU.net (8.9.1/8.9.1) with SMTP id KAA03696 for ; Fri, 23 Oct 1998 10:38:16 +0200 (MET DST) Received: from vieexch1.bender.co.at by apollon.bender.co.at via smtpd (for anduril.Austria.EU.net [193.154.160.104]) with SMTP; 23 Oct 1998 08:38:13 UT Received: by vieexch1.vie.at.bic with Internet Mail Service (5.5.1960.3) id ; Fri, 23 Oct 1998 10:31:57 +0200 Message-ID: <4195A3C6D39BD11189C30020AFFC17588F3C71@vieexch1.vie.at.bic> From: "LOEFFLER,DR,GERALD FEM BENAT" <&s.&g2f4bd9@bender.co.at> To: chemistry@www.ccl.net Subject: RE: a good graphing analysis package? Date: Fri, 23 Oct 1998 10:31:56 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.1960.3) Content-Type: text/plain Btw: A comprehensive comparison (in horrible English (-:) of the packages GAUSS, Macsyma, Maple, Mathematica, Matlab, MuPAD, O-Matrix, Ox, and S-Plus can be found under http://www.informatik.uni-frankfurt.de/~stst/ncrunch.html. just my $0.02, gerald |--------------------------------------------------------------------| Gerald Loeffler - Bioinformatics Scientist Boehringer Ingelheim R&D Vienna Email: Gerald.Loeffler@vienna.at Phone: +43 676 3289588 (and +43 1 80105 634) Fax: +43 1 80105 683 Smail: Bender+Co, Dr. Boehringer-Gasse 5-11, A-1121 Vienna, Austria > -----Original Message----- > From: Richard Gillilan [SMTP:richard@tc.cornell.edu] > Sent: Thursday, October 22, 1998 2:45 PM > To: chemistry@www.ccl.net > Subject: CCL:a good graphing analysis package? > > Nick DeMello wrote: > > > > I'd like to second the suggestion you take a look at > > Mathematica. It's an incredibly powerful and adaptable > > calculation and graphics programming environment. > > I'll put in a vote for Matlab. Although both of these > packages now have similar functionality, Matlab started > as a numerical analysis package and has retained leadership in > this area (those who are more familiar with Mathematica, > please feel free to argue). Mathematica began as a symbolic math > package and has pretty good 2D and 3D graphics by comparison. > I really like Matlab's scripting language however. It's open API > allows us to integrate it tightly with other code. > Recent introduction of more advanced data structures etc. is very > appealing too. One can also convert Matlab scripts into C code > for better performance. Why have all the overhead for symbolic > math when you really want to do numerical operations like > curve fitting? Just my personal preference. > > > Richard Gillilan > Cornell Theory Center > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: richard@tc.cornell.edu > 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 chemistry-request@www.ccl.net Fri Oct 23 07:08:58 1998 Received: from dali.eis.uva.es (dali.eis.uva.es [157.88.143.190]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA23211 Fri, 23 Oct 1998 07:08:12 -0400 (EDT) Received: from localhost (rnunez@localhost) by dali.eis.uva.es (8.9.1/8.9.1) with SMTP id MAA19077 for ; Fri, 23 Oct 1998 12:05:55 +0100 (MET) Date: Fri, 23 Oct 1998 12:05:55 +0100 (MET) From: Ricardo Nunez To: Computational Chemistry List Subject: Sybyl, references Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I would appreciate if someone could give me some references about Sybyl forcefield. Thanks in advance, Ricardo Nunez Dept. Organic Chemistry University of Valladolid, Spain rnunez@dali.eis.uva.es From chemistry-request@www.ccl.net Fri Oct 23 14:37:15 1998 Received: from ese.ogi.edu (ese.ogi.edu [129.95.74.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id OAA08556 Fri, 23 Oct 1998 14:37:03 -0400 (EDT) Received: from [129.95.74.46] (pgt2.ese.ogi.edu) by ese.ogi.edu (4.1/SMI-4.1_0a) id AA23997; Fri, 23 Oct 98 11:36:52 PDT Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: In-Reply-To: Date: Fri, 23 Oct 1998 11:39:50 -0800 To: CCL From: "Paul G. Tratnyek" Subject: Re: CCL:IGOR lookalike for PC ? Igor has been available for Wintel computers for a good while now: http://www.wavemetrics.com >PC program similar to IGOR for Mac ? > >Dear, > >Somewhat similar maybe to a just posted question, but our lab has stopped >putting money in Apple Macs, and is completely switching to Win/PC's, and I >would like to know if anybody could share me with an opinion on what >package for PC has >similar qualities for graphing etcetera. The program should allow some >scripting in a relatively straightforward way, because we use >interpreting scripts for spectrometer-generated data. > >Thanks, > > >Patrick Bultinck >University of Ghent >Belgium From chemistry-request@www.ccl.net Sat Oct 24 22:24:44 1998 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id WAA21330 Sat, 24 Oct 1998 22:24:37 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA05068; Sun, 25 Oct 98 09:23:08 -0800 Date: Sun, 25 Oct 1998 09:23:07 -0800 (PST) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: cerius2 question Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, dear all, When I finished a background batch work in cerius2, cerius2 always delete the two links Cerius2-Models and Cerius2_Resources. Can anyone tell me what is the problem? Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725