From anti!anti.irkutsk.su!uucp@irnet.ru Mon Feb 24 04:25:33 1997 Received: from irnet.ru for anti!anti.irkutsk.su!uucp@irnet.ru by www.ccl.net (8.8.3/950822.1) id EAA11976; Mon, 24 Feb 1997 04:11:32 -0500 (EST) Received: from anti.UUCP (uuanti@localhost) by irnet.ru (8.7.3/8.7.3) with UUCP id RAA05709 for chemistry@www.ccl.net; Mon, 24 Feb 1997 17:01:58 +0800 (ISK) X-Authentication-Warning: irnet.ru: uuanti set sender to anti!anti.irkutsk.su!uucp using -f Received: by anti.irkutsk.su (UUPC/@ v6.14g, 06Jun95) id AA26424; Mon, 24 Feb 1997 16:09:06 +0800 (IRK) To: chemistry@www.ccl.net Cc: a:\email\ccl\reply.out@irnet.ru References: Message-Id: Organization: ANGARSK TECHNOLOGICAL INSTITUTE From: "Leonid B. Krivdin" Date: Mon, 24 Feb 97 16:09:06 +0800 X-Mailer: BML [MS/DOS Beauty Mail v1.36h] Subject: Summary: 3D-drawing of MOs and LMOs Lines: 283 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Angarsk, 24/02/97 Thanks to everybody who answered my question which was: > Dear Netters: > > I'm interested in 3D-drawing of canonical MOs, localization and 3D-drawing > of the resulted localized MOs of the middle-size organic molecules at > semiempirical level of approximation. Could anybody help to locate > ftp/http sites of any non-commercial programs doing this job in a > user-friendly manner under DOS/Windows/Linux? > > Thank you in advance, > > > Leonid Krivdin. *************************************************** Dr Leonid B. Krivdin Professor of Chemistry Angarsk Technological Institute 60 Chaikovsky Ave. Angarsk 665835, Russia E-mail: krivdin@anti.irkutsk.su *************************************************** The answers are: Date: Fri, 21 Feb 1997 09:19:46 +0100 (MET) From: Gerd Thys To: "Leonid B. Krivdin" Subject: Re: CCL:3D-drawing of MOs and LMOs Hi Leonid, Molden is an excellent X-windows based program to visualise MOs. You can get the source code from the net, so I guess you can compile it for a Linux based X windows environment too... You better check the Molden homepage. I don't know the address by hard, but you can find it in my chemistry-links page: http://sch-www.uia.ac.be/u/thys/chem.html Good luck! Gerd ---------------------------------------------------------------------------- Gerd Thys Ph.D. Student Structural Chemistry Group University of Antwerp (UIA) Universiteitsplein 1 E-mail: thys@uia.ua.ac.be B-2610 Wilrijk URL: http://sch-www.uia.ac.be/u/thys/index.html BELGIUM ---------------------------------------------------------------------------- Date: Thu, 20 Feb 1997 23:01:55 -0500 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services Subject: Re: CCL:3D-drawing of MOs and LMOs Please download my free program, Molgen, at my homepage link below. It does all you want and more. Eric ___________________________________________________________________ J. Eric Slone Scientific Consulting Services 5500 Holmes Run Parkway, Suite 501 Alexandria, Virginia 22304-2851 Phone: (703) 461-7078 mailto:eslone@patriot.net Fax: (703) 751-6639 http://www.patriot.net/users/eslone ___________________________________________________________________ From: Gijs Schaftenaar Subject: RE: CCL:3D-drawing of MOs and LMOs To: krivdin@anti.irkutsk.su Date: Fri, 21 Feb 1997 09:38:54 +0100 (MET) Cc: schaft@caos.kun.nl (Gijs Schaftenaar) Dear Leonid Krivdin, Molden is an Xwindows program running also under linux which can draw 3D orbitals from MOPAC amongst others. (See manual, keyword GRAPH produces a special file molden is able to read). I have never looked at localisation. Molden Home page: URL: http://www.caos.kun.nl/~schaft/molden/molden.html ftp ftp.caos.kun.nl Name: anonymous Password: your_name ftp> binary ftp> cd pub/molgraph/molden ftp> get molden3.2.tar.Z ftp> cd bin ftp> get molden3.2.linux ftp> quit First try is the molden3.2.linux executable works for your particular setup, if not you have to compile it your self. uncompress molden3.2.tar.Z tar -xvf molden3.2.tar cd molden3.2 vi makefile (deactivate Silicon Graphics flags and activate LINUX) make >& make.out For windows there is a program called re_view from Jeffrey Gospher, but he will certainly reply to your mail. Also for linux you could use viewmol, although I am not sure whether it supports mopac. Regards, Gijs -- +----------------------------+-----------------------------------+ Gijs Schaftenaar, Drs. | CAOS/CAMM Center Email: schaft@caos.kun.nl | University of Nijmegen URL : http://www.caos.kun.nl/staff/schaft.html Tel. : +31 24 3653369 | Toernooiveld 1 Fax : +31 24 3652977 | 6525 ED Nijmegen, The Netherlands +-------- CAOS/CAMM is the Dutch National Node in EMBnet --------+ Date: Fri, 21 Feb 1997 11:06:45 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Leonid B. Krivdin" Cc: chemistry@www.ccl.net, emailcclrequest.out@irnet.ru Subject: Re: CCL:3D-drawing of MOs and LMOs Dear Leonid, try CACAO at the URL: http://hackberry.chem.niu.edu/ChemistrySoftware/ScientificVisualization/CACAO Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it Date: Fri, 21 Feb 1997 11:52:52 GMT From: Jeffrey J Gosper Subject: Re: CCL:3D-drawing of MOs and LMOs To: "Leonid B. Krivdin" Its seems we asked more or less the same question at the same time. Could you please forward any responses you get to me thanks Dr Jeff Gosper my question and not so helpful responses so far: Dear all, I would like to know whether it is possible (and how) to visualize hybrid molecular orbitals rather than the the 'standard set' using MOPAC/PSI88 (or other readily available software). I have tried to include the LOCALIZE keyword along with the GRAPH option in MOPAC. However the orbitals obtain through the GRAPH/PSI88 combination seems to be uneffected by the LOACAIZE keyword. Any suggestions? ************** Hack on WRITMO routine to get the localise MO's in the file you want... Regards, John -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 ****************** Hi Jeff, Try Molden. It's a nice X-windows based orbital viewer. It can handle mopac gpt files and I'm pretty sure it can also plot localised orbitals. I don't know the link by hard, but you can try my link-collection: http://sch-www.uia.ac.be/u/thys/chem.html Good luck Gerd --------------------------------------------------------------------------- - Gerd Thys Ph.D. Student Structural Chemistry Group University of Antwerp (UIA) Universiteitsplein 1 E-mail: thys@uia.ua.ac.be B-2610 Wilrijk URL: http://sch-www.uia.ac.be/u/thys/index.html BELGIUM --------------------------------------------------------------------------- - /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://www.brunel.ac.uk/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ Date: Fri, 21 Feb 1997 09:05:04 +0100 (MET) From: Gianluca Sbardella To: "Leonid B. Krivdin" Subject: Re: CCL:3D-drawing of MOs and LMOs Dear Dr. Krivdin, yours is an interesting question. I'm sorry I don't know the answer but I would appreciate if you will summarize the replies you'll get. Thank you in advance, Dr. Gianluca Sbardella *************************************************************** * * * Dr. Gianluca Sbardella E-mail: r.ragno@caspur.it * * Dip. Studi Farmaceutici * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * * * * "Il destino e' quel che e', non c'e' scampo piu' per me.." * * (Gene Wilder, "Frankenstein Junior") * * * * * *************************************************************** From alexidis@pharm.auth.gr Mon Feb 24 06:25:22 1997 Received: from evia.ccf.auth.gr for alexidis@pharm.auth.gr by www.ccl.net (8.8.3/950822.1) id GAA12257; Mon, 24 Feb 1997 06:04:09 -0500 (EST) Received: from 155.207.5.59 (amorgos.pharm.auth.gr [155.207.5.59]) by evia.ccf.auth.gr (8.7.5/8.7.3) with SMTP id NAA09010 for ; Mon, 24 Feb 1997 13:03:24 +0200 (EET) Message-ID: <3311759D.1BDE@pharm.auth.gr> Date: Mon, 24 Feb 1997 13:04:00 +0200 From: Alexandros Alexidis Reply-To: alexidis@pharm.auth.gr Organization: AUTH X-Mailer: Mozilla 3.0Gold (Macintosh; I; PPC) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: 5th Conference in Advanced Medicinal Chemistry 5th Conference in Advanced Medicinal Chemistry 5th Conference in Advanced Medicinal Chemistry Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 8bit ************************************************* 5th CONFERENCE IN ADVANCED MEDICINAL CHEMISTRY "Molecular Aspects of Drug Action in Drug Design" May 23-25, 1997, Thessaloniki, GREECE. ************************************************* Under the Auspices of the European Federation for Pharmaceutical Sciences. Organisation: The Department of Pharmaceutical-Medicinal Chemistry, School of Pharmacy, Aristotelian University of Thessaloniki, in Collaboration with the Panhellenic Union of Pharmacists, organises the 5th Conference in Advanced Medicinal Chemistry, on 23, 24 and 25 of May 1997. The theme of the Congress this year will be: Molecular Aspects of Drug Action in Drug Design. There will be eight world-wide recognised authorities in the field as invited speakers. Objective: The objective of this Conference is the presentation of the new developments in drug design, approached from different ways, by well recognised authorities in Medicinal Chemistry in the broad sense. Another important objective is the contact of the invited speakers among themselves and with their Greek and other attending pharmacochemists, through the scientific discussions and the social meetings. Small to medium size scientific conferences have the advantage to offer exiting scientific discussions, in an informal and friendly manner. The high standards of these Conferences in Advanced Medicinal Chemistry in Thessaloniki are guaranteed by the special selection of the world-wide known authorities who are invited as speakers. Audience: Pharmacochemists, Pharmaceutical Scientists oriented in Drug Design, Molecular and Biochemical Pharmacology and Toxicology, Medical Scientists interested in the molecular aspects of drug actions and drug interactions, Biologists, Biochemists, Chemists and Agriculture Scientists interested in xenobiotic, food Biochemistry and environmental pollutants. PRELIMINARY SCIENTIFIC PROGRAMME MAY 23 1. Professor C.C Wermuth, Strasburg: "New cholinergic drugs for Alzheimer's disease". 2. Professor W. Schunack, Berlin: "Histamine H3-receptor agonists and antagonists: Chemical, pharmacological and clinical aspects". 3. Professor E. Mutschler, Frankfurt: "Muscarine receptor subtypes - targets for innovative new drugs". 4. Professor B. Testa, Lausanne: " The lipophilicity in drug design - significance and applications". MAY 24 5. Professor N.P.E. Vermeulen, Amsterdam: "Molecular Toxicology and Drug Discovery / Drug Design". 6. Professor P. MoldŽus, SšdertŠlje: "Use of mechanistic studies in the safety evaluation of drugs. 7. Professor K.J. Netter, Marburg: "The effect of diet on drug metabolism". 8. Professor M. Rowland, Manchester: "Pharmacokinetic issues in site specific drug delivery and targeting". POSTERS There will be few Posters showing the Pharmacochemical Research conducted in the Departments of Pharmaceutical-Medicinal Chemistry in Thessaloniki, Athens and Patras, as well as in other research centres in Greece. SOCIAL PROGRAMME There will be a Welcome Reception, an official Dinner and an Excursion to an archaeological place in the countryside and Mount Olympus. It is exiting to visit the places where kings Philippe and Alexander the Great lived and Aristotle taught. REGISTRATION FEES $ 60, Students: $ 30 LOCATION Auditorium B, Old Conference Centre of the International Trade Fair of Thessaloniki - HELLEXPO CONFERENCE SECRETARIAT - INFORMATION P.N. Kourounakis and E.A. Rekka, Department of Pharmaceutical - Medicinal Chemistry, School of Pharmacy, Aristotle University of Thessaloniki, Thessaloniki 540 06, GREECE. Telephone: 3031 - 997621, 997614. Fax: 3031 - 997622 For any information please check : WWW: http://amorgos.pharm.auth.gr/CAMC/ -- Alexandros Alexidis Aristotle University of Thessaloniki School of Pharmacy, Dept. Medicinal Chemistry Thessaloniki 54006, GREECE. Tel: 031-997627, Fax: 031-997622 e-mail: alexidis@pharm.auth.gr www: http://amorgos.pharm.auth.gr/alexidis/home.html