From VSCHELDE@STEEVAST.RUG.AC.BE Thu Dec 3 07:49:49 1992 Date: Thu, 3 Dec 92 12:45 N From: VSCHELDE%STEEVAST.RUG.AC.BE@OHSTVMA.ACS.OHIO-STATE.EDU Subject: curvature effect on hydroph. To: chemistry@ccl.net Message-Id: <01GRVO89DS3G0003PR@BGERUG51.BITNET> Hi everybody, I'm looking for the e_mail addresses of Kim Sharp,A.Nicholls and B.Honig. Or can somebody tell me if their approach,the influence of curvature on hydrophobicity,is used in computer programs calculating solvation energies,etc... . Jean-Luc ********************************************************************** Verschelde Jean-Luc, Lab for mathematical physics State University Ghent Krijgslaan 281 S9 9000 Ghent,Belgium tel:091/644793 Fax:091/644994 Email:VSCHELDE@steevast.rug.ac.be ********************************************************************** From pc1@pctc.chemie.uni-erlangen.de Thu Dec 3 17:15:45 1992 From: pc1@pctc.chemie.uni-erlangen.de Message-Id: <9212031515.AA16125@pc1.chemie.uni-erlangen.de> To: jabs@chemie.uni-halle.dbp.de Subject: Re: NH2_group Date: Thu, 03 Dec 92 16:15:45 +0100 Hi Ich habe Dimethylamino benzol mit AM1 und MNDO gerechnet. Im Falle von MNDO ist die Dimethylaminogruppe um 90 Grad verdrillt, also senkrecht zur Benzolebene. AM1 dagegen ergibt keine Verdrillung der Stickstoff ist aber nicht planar sondern pyramidal. Experimentell ist der Stickstoff etwas weniger pyramidal als der von AM1 erhaltene. Erfahrungen mit ab initio Verfahren habe ich noch nicht, werde aber demnaechst ein paar Rechnungen durchfuehren. Peter Gedeck gedeck@pctc.chemie.uni-erlangen.de From topper@haydn.chm.uri.edu Thu Dec 3 06:05:25 1992 Date: Thu, 3 Dec 92 11:05:25 -0500 From: topper@haydn.chm.uri.edu (Robert Q. Topper) Message-Id: <9212031605.AA11660@haydn.chm.uri.edu> To: CHEMISTRY@ccl.net Subject: email address search In response to Jean-Luc's question: > I'm looking for the e_mail addresses of Kim Sharp,A.Nicholls > and B.Honig. > Or can somebody tell me if their approach,the influence of > curvature on hydrophobicity,is used in computer programs > calculating solvation energies,etc... . I was just told about a service that exists at several sites for searching for email addresses. You'll need to know some basic information about geography (i.e. what country and state to look in, academic vs. government vs. industry, etc) and the person's name. The site I used is at bruno.cs.colorado.edu but there are others around the world. Just telnet to this site and login as "netfind" (no password) and you will be prompted with menus. There is online help also. -RQT ***************************** *Robert Q. Topper * *Department of Chemistry * *University of Rhode Island * *Kingston, RI 02881 * ***************************** *rtopper@chm.uri.edu OR * *topper@haydn.chm.uri.edu * *(401) 792-2597 [office] * *(401) 792-5072 [FAX] * ***************************** From m10!frisch@uunet.UU.NET Thu Dec 3 03:44:07 1992 Message-Id: <9212031651.AA09038@relay1.UU.NET> Date: Thu, 3 Dec 92 08:44:07 EST From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: reaction field in G92 To: uunet!tammy.harvard.edu!annick@uunet.UU.NET (Annick Dejaegere) Dear Netters, I would like to use the reaction field SCF facility of Gaussian 92 and I have a question about the input. In the manual (pp. 20 & 56) it is advised to enter the SOLVENT radius and dielectric constant as an input data. However, in the original Onsager reaction field model the solvent dielectric constant but SOLUTE radius are used as input. Is this just a typo in the manual and should one use the solvent radius? which units shoud be used (A or Bohr?). I would be interested to hear comments/tricks/ critics from persons who have experience with this option. I am interested in using water as a solvent. Thank you in advance for your help, Annick --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net --- This is an error in the manual. The SOLUTE radius is what is meant. It is in Angstroms; if you do a gas phase calcultion on the solute and request VOLUME on the route card, the program will print out what radius to provide in later reaction field input. Mike Frisch ------- From d3f012@gator.pnl.gov Thu Dec 3 01:05:18 1992 Date: Thu, 3 Dec 92 09:05:18 PST From: d3f012@gator.pnl.gov Subject: RE: Programs to predict metabolic products To: chemistry@ccl.net Message-Id: <9212031705.AA29847@gator.pnl.gov> > > > From: rsjuds@snll-arpagw.llnl.gov (judson richard s) > > Does anyone know of programs that take a molecule and predict the > > the metabolic products, based on a set of rules about bonds that > > are likely to be hydrolyzed, etc? > > Such a program is given below: > > PROGRAM metbol > CHARACTER *80 input > READ( 5, *, END=900 ) input > > 900 CONTINUE > WRITE( 6, * ) 'CO2, H20' > > END > > ;-), > -P. Yes, but does it have a nice user interface with spiffy graphics? > > ************************f*u*cn*rd*ths*u*cn*gt*a*gd*jb************************ > Peter S. Shenkin, Box 768 Havemeyer Hall, Dept. of Chemistry, Columbia Univ., > New York, NY 10027; shenkin@still3.chem.columbia.edu; (212) 854-5143 > *** In scenic New York: where the Third World is just a subway ride away *** > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator > OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net > --- > > From 100012.1163@compuserve.com Thu Dec 3 13:43:18 1992 Date: 03 Dec 92 13:37:55 EST From: "100012.1163@compuserve.com (Rainer Stumpe)" <100012.1163@CompuServe.COM> Subject: New files on Springer's server Message-Id: <921203183754_100012.1163_EHF38-2@CompuServe.COM> To: >INTERNET:CHEMISTRY@oscsunb.ccl.net Dear Netters, Springer-Verlag has just made available the table of contents of the recent issues of "Theoretica Chimica Acta" (Nov. 92). Our intention is to make the tables of contents available at the time of publication of each issue. Similar services for other journals might follow in due time and if there is a demand. As of today the following files are available from the directory /CHEMISTRY: TCA84_12.TXT ToC Vol. 84, Issue 1/2 (released Nov. 5th), TCA84_3.txt ToC Vol. 83, Issue 3 (released Dec. 02nd, 1992) TCA_V83.TXT ToC Vol. 83, 1992, TCA_V82.TXT ToC Vol. 82, 1992, TCASUBS.TXT Subscription information. To receive the current Table of Contnets, send the message GET /CHEMISTRY/TCA84_3.txt to: SVSERV@DHDSPRI6.BITNET DO NOT USE SVSERV FOR MESSAGES! Your comments will be most welcome. Sincerely yours Rainer Stumpe Chemistry Editorial Springer-Verlag Tiergartenstr. 17 D(W)-6900 Heidelberg 1 Phone: +49-(0)6221-487 310 Fax: +49-(0)6221-487 366 +49-(0)6221-413 982 E-Mail: Internet:stumpe@spint.compuserve.com Internet:100012.1163@compuserve.com From zheng@violet.berkeley.edu Thu Dec 3 07:10:30 1992 Date: Thu, 3 Dec 92 15:10:30 -0800 From: zheng@violet.berkeley.edu Message-Id: <9212032310.AA02811@violet.berkeley.edu> To: chemistry@ccl.net Subject: Solvation calculation I have a question concerning the solvation calculation of reaction path. Let's say we want to study CO2 and HO- interaction at long distance (9 angstrom). There are two ways to do this: a). Do two separate calculations. b). Do one calculation treat CO2 + HO- as a supermolecule. Can these two calculations give same results? In principle, they should since at 9 anbstrom the interaction should be almost nothing. Any suggestions?? Yajun Zheng From jkl@ccl.net Thu Dec 3 16:25:00 1992 From: jkl@ccl.net (Jan Labanowski) Date: Thu, 3 Dec 1992 21:25:00 -0500 Message-Id: <199212040225.AA07715@krakow.ccl.net> To: chemistry@ccl.net Subject: Searching CCL archives Dear Netters, Few days of the availability of searching CCL archives proved that it was needed. I was monitoring (and will keep doing this for a few more days) the use of this facility. As a result, I tried to enhance the documentation to answer commonly made mistakes which I could see. I also added possibility of using alternate characters in place of backspace "\" since some machines have problems with them (if you see it in the line above, you do not have problems). There is also a better syntax error tracking mechanism now. To get the new doc on searching all files in our archives, send a message: send help.search from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET or use ftp (much, much faster) if you have it: ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: Your_email_address ftp> cd pub/chemistry ftp> get help.search ftp> quit (or bye, if you like it better...) Print the file and start reading examples before reading the formal description at the beginnig. It is really easy, but you have to give it half an hour. I would welcome suggestions on adding/changing things in this service. Have fun, Jan (Labanowski) Ohio Supercomputer Center jkl@ccl.net From wei@hermes.chpc.utexas.edu Thu Dec 3 15:23:39 1992 Date: Thu, 3 Dec 92 21:23:39 -0600 From: wei@hermes.chpc.utexas.edu (Tai-Guang Wei) Message-Id: <9212040323.AA15773@hermes.chpc.utexas.edu> To: chemistry@ccl.net, zheng@violet.berkeley.edu Subject: Re: Solvation calculation Suppose you have a Hamiltonian H1 to discribe CO2 and a Hamiltonian H2 to discribe HO-(I mean, the isolated molecules), and suppose the interaction between the two systems(the two molecules) is V. So the total Hamiltonian for the system is H1+H2+V. You can solve the following Schroedinger equation. i h / 2 pi \frac{\partial \Psi}{\partial t) = (H1+H2+V) \Psi The first system obey the following equation i h / 2 pi \frac{\partial \Psi_{1}}{\partial t) = H1 \Psi_{1} and the second system obey the following equation i h / 2 pi \frac{\partial \Psi_{2}}{\partial t) = H2 \Psi_{2} If the interaction V is zero, then the wave functions for the whole system is the product of the wave functions for the first and second system \Psi = \Psi_{1} \Psi_{2} If the interaction V is not zero but small, then V can be considered as a perturbation to the two isolated systems. \Psi = \Psi_{1} \Psi_{2} can be used as a basis. In summary, the small interactions between the two molecules can be considered as a perturbation.