From javito@netcom.com Wed May 18 01:55:17 1994 Received: from netcom.com for javito@netcom.com by www.ccl.net (8.6.4/930601.1506) id BAA28105; Wed, 18 May 1994 01:01:51 -0400 Received: by netcom.com (8.6.8.1/SMI-4.1/Netcom) id VAA11109; Tue, 17 May 1994 21:50:06 -0700 From: javito@netcom.com (James Vito) Message-Id: <199405180450.VAA11109@netcom.com> Subject: CCL:Molecular viewing software (fwd) To: chemistry@ccl.net Date: Tue, 17 May 1994 21:50:03 -0700 (PDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1835 JMR might also fit your needs... location: Oak.Oakland.Edu /pub/msdos/chemstry jmr.zip Jim Vito javito@netcom.com Forwarded message: > From chemistry-request@ccl.net Sat May 14 16:20:26 1994 > From: Jan Labanowski > Date: Sat, 14 May 1994 18:14:32 -0400 > Message-Id: <199405142214.SAA18422@hawkeye.ccl.net> > To: msrge@csv.warwick.ac.uk > Subject: CCL:Molecular viewing software > In-Reply-To: Mail from 'Craig Wilson ' > dated: Sat, 14 May 94 14:36:42 BST > Cc: chemistry@ccl.net > Sender: chemistry-request@ccl.net > Errors-To: ccl@ccl.net > Precedence: bulk > > Craig, > > Craig Wilson writes: > > I would very much like to obtain a good piece of software for displaying > > molecular structures from my ab initio calculations. Ideally, the program > > Write yourself a simple perl/awk script which will extract coordinates > from your ab initio output file and produce XYZ file for Xmol (Xmol > is available from ftp.msc.edu in /pub/xmol as far as I remember). > > Examples of perl scripts which extract data from output files > of some ab initio programs are on anonymous ftp on www.ccl.net > in /pub/chemistry/software/perl/geom > > Jan Labanowski > jkl@ccl.net > > P.S. Always give your e-mail address in the signature of your message. > In your case, the From: address of your message is messed up (though the > Reply-To: is OK). If people wanted to answer your message directly to you, > they may have a problem. > > > ---Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search > > From hogue@canada.den.mmc.com Wed May 18 10:55:46 1994 Received: from canada.den.mmc.com for hogue@canada.den.mmc.com by www.ccl.net (8.6.4/930601.1506) id KAA04066; Wed, 18 May 1994 10:51:04 -0400 Received: by canada.den.mmc.com (4.1/1.34.a) id AA05049; Wed, 18 May 94 08:50:32 MDT Date: Wed, 18 May 94 08:50:32 MDT From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9405181450.AA05049@canada.den.mmc.com> To: chemistry@ccl.net Subject: Semiempirical vs Ab initio Her is my $0.02 worth on the semiempirical vs ab initio question: I wanted to use computational techniques to supplement my experimental work as part of a MS tehsis. The topic was related to aerospace lubrication, a very work related subject. As a full-time employee I did not have time to research every possible public domain siftware package. Richard Counts suggested GEOMOS, which the Chemistry Department at Colorado School of mines purchased. Mike Schmidt also sent me GAMEESS, however I could not get this copy to run. Well into my thesis work it became apparent that GEOMOS (specifically AM1 and INDO) did not always return expected results. In the case of unusually long bond lengths in hydrazine Andy Holder retuned results from AMPAC that looked good. This also made me think I needed a better semiempirical package. By this time the Chem. Dept. had aquired Hyperchem. Hyperchem was the only package I used which indicated that the acetal linkage (-CF2-O-CF2-) might be reactive in perfluoropolyethers (PFPEs), in this case it participated in the LUMO. This finding was significant because much experimental work by many workers had shown that this linkage was indeed the weak link of the molecule. IBM researchers using G86 did not determine that the acetal linkage was part of the frontier orbitals during their study of model PFPEs. This experince has left me with an appreciation of the power of semiempirical methods. I intend to try to acquire this capability for our aerospace firm. I hope this posting helps someone. Pat Hogue From flicker@engin.umich.edu Wed May 18 11:56:38 1994 Received: from colloid.engin.umich.edu for flicker@engin.umich.edu by www.ccl.net (8.6.4/930601.1506) id LAA04776; Wed, 18 May 1994 11:53:55 -0400 Received: (flicker@localhost) by colloid.engin.umich.edu (8.6.8/8.6.4) id LAA14791 for chemistry@ccl.net; Wed, 18 May 1994 11:53:55 -0400 Date: Wed, 18 May 1994 11:53:55 -0400 From: Scott Gregory Flicker Message-Id: <199405181553.LAA14791@colloid.engin.umich.edu> To: chemistry@ccl.net Subject: aqueous polyelectrolyte systems. I'm looking for some references on molecular modeling of aqueous polyelectrolyte systems. I'm also interest in polymer systems with two solvents ( In my case water and an alcohol ). Thanks in advance Scott From YUAN@UCCHEM.OA.UC.EDU Wed May 18 20:55:37 1994 Received: from UCCHEM.OA.UC.EDU for YUAN@UCCHEM.OA.UC.EDU by www.ccl.net (8.6.4/930601.1506) id UAA23630; Wed, 18 May 1994 20:09:52 -0400 Date: Wed, 18 May 1994 20:09:00 EDT From: YUAN@UCCHEM.OA.UC.EDU (JieYuan,Chemistry,U.Cincinnati) Message-Id: <940518200900.204@UCCHEM.OA.UC.EDU> Subject: Cambridge Structural Database -- access? To: chemistry@ccl.net X-Vmsmail-To: SMTP%"chemistry@ccl.net" We have just realized that the CSD on OSC Cray has not been updated for a long time (email from Dave H. of OSC). Is there another convenient site that we can access CSD? Thanks a lot! ===== Jie Yuan === Chemistry === U. Cincinnati === Jie.Yuan@UC.EDU ===== From arvai@scripps.edu Wed May 18 22:55:32 1994 Received: from scripps.edu for arvai@scripps.edu by www.ccl.net (8.6.4/930601.1506) id WAA00477; Wed, 18 May 1994 22:11:15 -0400 Received: from struct.scripps.edu by scripps.edu (5.61/1.34) id AA02657; Wed, 18 May 94 19:11:13 -0700 Received: by struct.Scripps.EDU (4.1/SMI-4.1/TSRI1.0) id AA09365; Wed, 18 May 94 19:11:11 PDT Date: Wed, 18 May 94 19:11:11 PDT From: arvai@scripps.edu (Andy Arvai) Message-Id: <9405190211.AA09365@struct.Scripps.EDU> To: chemistry@ccl.net Subject: metavanadate coordinates? I am looking for the atomic coordinates for metavanadate. I have checked the Cambridge data base as well as CAS but have not found any coordinates. I have found quite a few references, but no atomic coordinates. I have co-crystalized a protein with sodium meta-vanadate (pH=7.4), and am trying to refine the structure. The most likely form of vanadate may be V4O12. Any help appreciated. Andy Arvai arvai@scripps.edu