From lim@rani.chem.yale.edu Tue Sep 21 21:30:46 1993 From: Dongchul Lim Message-Id: <9309220530.AA06247@rani.chem.yale.edu> Subject: Re: C++ compiler To: chemistry@ccl.net (Computational Chemistry) Date: Wed, 22 Sep 93 1:30:46 EDT > There is a C++ compiler by GNU that is public domain. The anonymous > ftp site is prep.ai.mit.edu. I think it should work on an SGI or This is not a major issue but it seems people have forgotten what the PD really means. All GNU software is "FREE" but IS copyrighted, which in turn means they are not in public domain. The PD software is the one which the author(s) has given up all the rights regarding the software. Sometimes, the PD authors require written credit. That's all they ask for and you can do whatever you want with it. However, GNU software is not this kind. If you read the GNU copyright notice very carefully, you'll realize there're a lot of limitations. -DCL From GKING@arserrc.gov Sun Sep 22 05:53:34 1993 Date: 22 Sep 1993 09:53:34 -0400 (EDT) From: GKING@arserrc.gov Subject: C++ compiler (thanks) To: chemistry@ccl.net Message-Id: <01H38T8XPVDU0002U6@arserrc.gov> Thanks to all who replied to my request for a free C++ compiler. Almost everyone pointed me to the gnu software gcc, available via anonymous ftp >from prep.ai.mit.edu in the directory pub/gnu. For anyone else interested in this software, you will first have to acquire and activate the gzip and gunzip programs (also in pub/gnu) in order to unpack the gcc tar file. Unfortunately for me, my puny system disk doesn't have enough free space for me to unpack the software! I'll have to wait for our next hardware upgrade. Greg ==================================================================== Gregory King Internet: gking@arserrc.gov Eastern Reg. Res. Ctr., ARS, USDA Voice: (1) 215 233 6675 600 East Mermaid Lane Fax: (1) 215 233 6559 Philadelphia, PA 19118-2551 ==================================================================== From larson@caesar.iaf.uiowa.edu Wed Sep 22 03:49:29 1993 Date: Wed, 22 Sep 1993 08:49:29 -0500 (CDT) From: David Larson Subject: Re: How to join the Biophysical Society To: Dong Xu Message-Id: On Mon, 20 Sep 1993, Dong Xu wrote: > > Dear netters, > > Some of our members in our research group would like to participate in next > year's Biophysical Society meeting in New Orleans around March. This requires > that we become a student/postdoc member of the Biophysical Society. Could > someone tell me how we can join it? Thanks a lot! > > -Dong Xu > xu@lisboa.ks.uiuc.edu > The Biophysical Society 9650 Rockville Pike Bethesda, MD 20814 USA Phone: 301-530-7114 Fax: 301-530-7133 Membership fees: $60 (Individual and Institution), $15 (Graduate Student) ------------------------------------------------------------------------------- Dave Larson | Image Analysis Facility, 70 EMRB University of Iowa | Iowa City, IA 52242 larson@caesar.iaf.uiowa.edu | (319) 335-7900 ------------------------------------------------------------------------------- From gjt@nitrogen.lanl.gov Wed Sep 22 02:43:36 1993 Date: Wed, 22 Sep 93 08:43:36 MDT From: gjt@nitrogen.lanl.gov (Gregory J. Tawa (T-12)) Message-Id: <9309221443.AA01114@nitrogen.lanl.gov> To: CHEMISTRY@ccl.net Subject: Geometry and partial charges Dear scientists, I need to find the geometries, i.e., the 3d coordinates of the following molecules: amino-anthroquinone and hydroxi-anthroquinone Does anyone know of references regarding the geometries of these molecules? Secondly, I need to know the partial charge at each atom center for both of the above molecules, again references would be helpful. Thanx! ------------------------------------------------------------------------------- Gregory J. Tawa | | K723 | Theoretical Chemistry and Physics Group (T-12)| Phone : 505-667-0324 Los Alamos National Laboratory | E-mail : gjt@nitrogen.lanl.gov Los Alamos, N.M. 87545 | ------------------------------------------------------------------------------- x From dimas@hobbit.quimica.uniovi.es Wed Sep 22 20:37:22 1993 Date: Wed, 22 Sep 1993 18:37:22 +0200 From: dimas@hobbit.quimica.uniovi.es (Dimas Suarez Rodriguez) Subject: PROMEGA program (AIMPAC package) ? To: CHEMISTRY@ccl.net Message-Id: <9309221637.AA03993@hobbit.quimica.uniovi.es> Dear netters, Does anyone know tipical CPU-times needed to execute PROMEGA program ( AIMPAC package ) when running the test runs included in the cited package ?. Thanks in advance. Di+ *=================== *Dimas Suarez * *Oviedo University * *Asturias ( Spain )*============================== *Please Reply to: montes@hobbit.quimica.uniovi.es* ================================================== From angyan@circe.fr Wed Sep 22 23:16:40 1993 Date: Wed, 22 Sep 93 21:16:40 +0200 From: angyan@circe.fr (Janos Angyan) Message-Id: <9309221916.AA26105@frors65.circe.fr> To: CHEMISTRY@ccl.net Subject: European Conference on Computational Chemistry F.E.C.S. WORKING PARTY ON COMUTATIONAL CHEMISTRY DIVISION DE CHIMIE PHYSIQUE and GROUPE D'INFORMATIQUE CHIMIQUE of SOCIETE FRANCAISE DE CHIMIE *********************************************** * FIRST EUROPEAN CONFERENCE * * * * on * * * * COMPUTATIONAL CHEMISTRY * * * * * * E.C.C.C.1 * *********************************************** 23 -27 May 1994 UNIVERSITY OF NANCY I VANDOEUVRE-LES-NANCY (FRANCE) The conference will include invited lectures and contributions presented in poster form. Contribitions should deal with one of the main topics listed below or bear a relation to one of the lectures. MAIN TOPICS 1 - Molecular modelling and simulation (ab initio, semiempirical, molecular mechanics) 2 - Molecular dynamics and statistical mechanics 3 - Chemical databases 4 - Computer-assisted structure elucidation 5 - Computer-assisted drug design 6 - Molecular graphics 7 - Optimal experience planning PROGRAMME OUTLINE - Recent advances in quantum chemistry - N.C. HANDY (Cambridge) - Applications of computational chemistry to the modelling of organic reactivity in ground and excited states - M.A. ROBB (London) - Continuum solvation model for the condensed phase - J. TOMASI (Pisa) - Quantum chemical studies of reactivity in condensed phase - J. BERTRAN (Barcelona) - The fruitful interplay between computational and experimental chemistry - P. v. R. SCHLEYER (Erlangen) - Dynamics and statistical mechanics - W.F. van GUNSTEREN (Zurich) - Molecular mechanics: a survey of reecent development of potential energy functions for use in molecular statics and dynamics - K. RASMUSSEN (Lyngby) - Factual databases of physical and chemical properties: data cemeteries or useful research tools? - C. JOCHUM (Frankfurt am Main) - Knowledge acquisistion from datavbases of structural information - F.H. ALLEN (Cambridge) - Learning from reaction databases - J. GASTEIGER (Munich) - Extraction of information from multivariate data - S. WOLD (Umea) - Computational aspects of protein crystallography - G. BRICOGNE (Orsay + Cambridge) - Computer-assisted structure elucidation through spectroscopy - R. NEUDERT (Weinheim) - Structural design - N. Zefirov (Moscow) - Rational approach of drug design - G. MOREAU (Paris) - Electrostatics in molecular phenomena - G. NARAY-SZABO (Budapest) - Neural nets in chemistry - J. ZUPAN (Ljubljana) - Optimization and optimal experience planning - D.L. MASSART (Bruxelles) - Computer graphics - J. BRICKMANN (Darmstadt) - Concluding overview of the conference - G. RICHARDS (Oxford) PANEL DISCUSSIONS 1. Recent advances in chemistry-related software. 2. The conditions and problems of research in computational chemistry, particularly viewed by the young researchers. SCIENTIFIC COMMITTEE F. BERNARDI (Bologna) Chairman I. CERNUSAK (Bratislava) - J. GASTEIGER (Munich) - M.A. ROBB (London) E. SOULIE (Saclay) - K. VARMUZA (Vienna) ORGANIZING COMMITTEE J.L. RIVAIL (Nancy) Chairman E. SOULIE (Saclay) - C. TROYANOWSKY (Paris) Secretary REGISTRATION FEES Members of Chemical Societies affiliated to FECS ........... 1300 FF Members under 30 years ..................................... 1000 FF Other participants ......................................... 1800 FF CALL FOR PAPERS Poster communications should be proposed by sending a 200-350 words abstract before December 31st 1993. INFORMATION AND APPLICATION FORMS SCF / Division de Chimie Physique 10 rue Vauquelin F-75005 Paris Tel: (33) 1 47 07 54 48 Fax: (33) 1 43 31 59 45 If you are interested in participatind and/or receiving further details, please fill in and send the following to the above address: Name . . . . . . . . . . . . . . . . . . . . . . . . . . . First Name . . . . . . . . . . . . . . . . . . . . . . . . Affiliation . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . Post (Zip) Code . . . . . . . Telephone . . . . . . . . . . Telefax . . . . . . . . . . . Email . . . . . . . . . . . . . . . . . . . . . . . . . . . END OF MESSAGE From ABULJAN%UCANORTE.BITNET@phem3.acs.ohio-state.edu Thu Sep 23 01:06:49 1993 Date: Wed Sep 22 11:40:17 1993 From: ABULJAN%UCANORTE.BITNET@phem3.acs.ohio-state.edu Subject: HPGL in rs6k To: chemistry@ccl.net Message-Id: <01H39GKMFK768X1658@phem3.acs.ohio-state.edu> Hi, Netters: I'm currently looking for a program that allow to see HPGL graphics in a IBM RS/6000 with AIX. But here I have a trouble, I do not have a X11 terminal, indeed I have connected a PC (386DX-33) with a VGA-color screen to the RS/6000. I'm interested in a public domain program (by FTP). If somebody has information about this or have a program available and is willing to share it, please contact me. ANTONIO BULJAN Department of Chemistry Universidad Catolica del Norte Antofagasta - C H I L E e-mail: ABULJAN@UCANORTE.BITNET or ABULJAN@SOCOMPA.CECUN.UCN.CL