From chemistry-request@server.ccl.net Fri Feb 18 11:10:28 2000 Received: from analyt471-2.chem.msu.ru (analyt471-2.chem.msu.ru [195.208.209.169]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA12349 for ; Fri, 18 Feb 2000 11:07:26 -0500 Received: from localhost (michael@localhost) by analyt471-2.chem.msu.ru (8.9.3/8.8.7) with ESMTP id SAA01230 for ; Fri, 18 Feb 2000 18:59:39 +0300 Date: Fri, 18 Feb 2000 18:59:39 +0300 (MSK) From: "Michael G. Razumov" To: CHEMISTRY@ccl.net Subject: internal coordinates to cartesian Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, Could anybody help me to find a program (with C-source, if possible), which transfere internal coordinates of molecule (bond lengths, valence angles, torsion angles) to the cartesian ones. I'm not subscribed to the CCL, so please answer to the my EMail. Tnanks in advance. ------------------------------------------------------------ Michael G. Razumov, Postgraduate Student of Kurnakov IGIC and Lomonosov MSU E-Mail: michraz@analyt.chem.msu.ru michael@analyt.chem.msu.su ICQ UIN: 25169010 From chemistry-request@server.ccl.net Fri Feb 18 11:18:48 2000 Received: from goliat.eik.bme.hu (postfix@goliat.eik.bme.hu [152.66.250.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA12412 for ; Fri, 18 Feb 2000 11:18:46 -0500 Received: from web.inc.bme.hu (pii.inc.bme.hu [152.66.63.31]) by goliat.eik.bme.hu (Postfix) with ESMTP id 636B32E61A; Fri, 18 Feb 2000 16:12:46 +0100 (MET) Message-ID: <38AD61B8.AF646BCC@web.inc.bme.hu> Date: Fri, 18 Feb 2000 16:14:00 +0100 From: Csonka Gabor X-Mailer: Mozilla 4.7 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: "CHEMISTRY@ccl.net" , "chemweb@ic.ac.uk" Subject: EUCO-CC3 Budapest 2000 2nd circ. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleague, below please find the latest information on the EUCO-CC3 conference held in Budapest September 4-8 this year. This information concerns: - new deadline for abstract - registration fee - grant for people under 35 years - proceedings For a detailed information please visit our website at www.phy.bme.hu/conf/euco D E A D L I N E F O R A B S T R A C T S -------------------------------------------- New deadline: March 1st The new deadline is in accord with the deadline for application for grants to young participants (see below) R E G I S T R A T I O N F E E: --------------------------------- Registration fee includes: + Admission to all scientific sessions + Congress documents (program, book of abstracts, list of participants ) + Coffee at breaks + Lunch + Banquet, reception party + Excursion and/or concert Registration fee: before June 15: 350 euro for members of FECS Societies 400 euro otherwise after June 15: 400 and 450 euro, respectively accompanying persons: 100 euro Notes: - there is no discount for students, however, they can apply for grants, see below. - we also plan to support participants from financially disadvantaged countries, but no details are available yet G R A N T F O R Y O U N G P A R T I C I P A N T S: -------------------------------------------------------- Thanks to an EU support, we can provide grants for young participants in three categories: - registration fee - travel costs - subsistence Limitations: under 35 years (according to EU regulations) only for countries of EU and associated states (for details see our web page) Application must include: + application letter indicating support requested and date of birth + abstract for a poster/talk at the conference (if not submitted already) + list of the 5 most important publications Send to: EUCO-CC3, Eotvos University, H-1518 Budapest, P.O.Box 32 Deadline: 2000, March 1st (SHARP!!) P R O C E E D I N G S --------------------- Two proceedings will be published: in PCCP (mostly for invited talks and selected lectures) in IJQC We hope to see You in Budapest! Sincerely yours Peter G. Szalay chairman of the conference and Gabor I. Csonka organizer Budapest University of Technology FAX: (361) 463.36.42 Inorganic Chemistry Dept. Ch. Bldg csonka@web.inc.bme.hu H-1111, Bp. Szent Gellert ter 4 http://web.inc.bme.hu/~csonka/csg.html http://www.ch.bme.hu/inc/csg.html From chemistry-request@server.ccl.net Fri Feb 18 13:26:19 2000 Received: from ww182.netaddress.usa.net (ww182.netaddress.usa.net [204.68.24.82]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA13078 for ; Fri, 18 Feb 2000 13:26:04 -0500 Received: (qmail 16401 invoked by uid 60001); 18 Feb 2000 17:20:18 -0000 Message-ID: <20000218172018.16400.qmail@ww182.netaddress.usa.net> Received: from 204.68.24.82 by ww182 for [62.0.54.58] via web-mailer(M3.3.1.96) on Fri Feb 18 17:20:17 GMT 2000 Date: 18 Feb 00 09:20:17 PST From: oren oshpiz To: chemistry@ccl.net Subject: A search for Drug Design course. X-Mailer: USANET web-mailer (M3.3.1.96) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id NAA13079 I am looking for a Drug Design (or Drug Development) courses which I can find in the Inter-net , or any other sites which I can learn this subject at them from the basics (as an undergraduate) . I already know about the VSMS site but I'll be happy to get some more ideas. My e-mail is ooren@netscape.net I will be happy to forward any knowledge that I'll get to any one who desire that. Thank-you all Oren Oshpiz ____________________________________________________________________ Get your own FREE, personal Netscape WebMail account today at http://webmail.netscape.com. From chemistry-request@server.ccl.net Fri Feb 18 21:37:29 2000 Received: from panic.csc.cuhk.edu.hk (root@panic.csc.cuhk.edu.hk [137.189.6.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA15049 for ; Fri, 18 Feb 2000 21:37:28 -0500 Received: from iris.chem.cuhk.edu.hk ([137.189.38.98]) by panic.csc.cuhk.edu.hk (8.9.3/8.9.3) with ESMTP id JAA26205; Sat, 19 Feb 2000 09:31:33 +0800 (HKT) Message-ID: <38AAC5D0.3DF47C8B@iris.chem.cuhk.edu.hk> Date: Wed, 16 Feb 2000 23:44:17 +0800 From: Wing Lok Abe Kurtz Chiu Reply-To: kurtz@iris.chem.cuhk.edu.hk X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry@ccl.net, Renxiao Wang Subject: Re: CCL:Gaussian free energy? References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, You also can find the "entropy" in the next few lines. In fact, when you perform a frequency calculation, g98 will give you both vibrational enthlpy and entropy. You may refer to the book "Exploring Chemistry With Electronic Structure Methods, 2nd Edition, James B. Foresman, Æleen Frisch" to get more details. Please be mentioned both enthlpy and entropy should be scaled. You may find some ref. in this books. Hope it can help. Cheers, Kurtz Renxiao Wang wrote: > Hi, CCLers! > > You know if you perform a frequency calculation with Gaussian, it will > give you an "electronic and thermal free energy" in the log file. So my > question is: what is this "free energy"? Or my question could also be > described as: how does Guassian calculate the entropy? > > I hope some experts here know the answer. And please also explain to me to > what problems I can apply this "free energy". Thanks a lot and I will put > back the summary. > > ------------------------------------------------------------------------ > | Dr. Renxiao Wang | > ------------------------------------------------------------------------ > | Department of Chemistry and Biochemistry | 3281 Sawtelle Blvd. #104 | > | University of California Los Angeles | Los Angeles, CA90066 | > | Los Angeles, CA 90024 | U.S.A | > | Phone: 310-8250269 (Lab) | Phone: 310-3904638 (Home) | > ------------------------------------------------------------------------ > | E-mail: renxiao@chem.ucla.edu | > | WWW: http://zimbu.chem.ucla.edu/~arthur/ | > ------------------------------------------------------------------------ > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net