From boufer@cennas.nhmfl.gov Wed Jan 21 00:16:23 1998 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id AAA12493; Wed, 21 Jan 1998 00:13:45 -0500 (EST) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id AAA28863 for ; Wed, 21 Jan 1998 00:13:40 -0500 (EST) Date: Wed, 21 Jan 1998 00:13:40 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Integrals over cartesian GTOs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings all, Does anyone has a program allowing to calculate the following integrals~: where the integration over r goes from 0 r_{\max}. Thanks. -- Ahmed Bouferguene From Buning@akcomba.oci.uni-heidelberg.de Wed Jan 21 04:16:27 1998 Received: from akcomba.oci.uni-heidelberg.de for Buning@akcomba.oci.uni-heidelberg.de by www.ccl.net (8.8.3/950822.1) id DAA13141; Wed, 21 Jan 1998 03:34:17 -0500 (EST) Received: by akcomba.oci.uni-heidelberg.de with Internet Mail Service (5.0.1457.3) id ; Wed, 21 Jan 1998 09:34:34 +0100 Message-ID: <719D7972C359D111958D008048E15C0D010708@akcomba.oci.uni-heidelberg.de> From: Christian Buning To: "'CHEMISTRY@www.ccl.net'" Subject: Calculation of torsional barriers Date: Wed, 21 Jan 1998 09:34:32 +0100 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: text/plain Dear CCL'rs, I am interested in calculating torsional barriers in protein side chains using molecular mechanics techniques. Does anyone have an idea where I can find literature concerning this matter, especially about case studies? Thanks a lot! Best regards Christian Buning From msj@fskru5.hre.hydro.com Wed Jan 21 07:16:29 1998 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id GAA13842; Wed, 21 Jan 1998 06:44:52 -0500 (EST) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id NAA25083; Wed, 21 Jan 1998 13:41:05 +0100 From: "Merethe Sjovoll" Message-Id: <9801211341.ZM25081@fskru5.hre.hydro.com> Date: Wed, 21 Jan 1998 13:41:00 +0100 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Isolators, semi-conductors, metals Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Helly everyone, does any of you know if there exist some simple and general criteria in terms of band gaps, band withs etc. to decide whether a solid is an insulator, a semi-conductor or a metal? A useful reference dealing with the subject would be welcome. Best regards Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 27 22 * * ******************************************************** >From jkl@ccl.net Wed Jan 21 09:48 EST 1998 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.6/950822.1) id JAA23398; Wed, 21 Jan 1998 09:48:10 -0500 (EST) Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id JAA00994; Wed, 21 Jan 1998 09:48:07 -0500 (EST) From: Jan Labanowski Date: Wed, 21 Jan 1998 09:48:07 -0500 (EST) Message-Id: <199801211448.JAA00994@krakow.ccl.net> To: chemistry@www.ccl.net Subject: Resent Job Announcements to me!!! Cc: jkl@ccl.net ** Please resend jobs announcements TO ME (jkl@ccl.net) from past day, ** since my fingers did the messing and I deleted the file accidentally. TO ALL OF YOU: Dear CCL members: As you know, the CCL has stuff on the Web (http://www.ccl.net/chemistry.html). Among many pages which attract interest there are some which need constant attention: Jobs: http://www.ccl.net/ccl/jobs.html Conferences: http://www.ccl.net/cca/info/conferencelist.html Please submit new materials (or corrections, or requests to remove outdated stuff) to me: jkl@ccl.net and I will put it there as soon as I can. Jan Labanowski jkl@ccl.net From root@liposome.genebee.msu.su Mon Jan 19 10:28:48 1998 Received: from liposome.genebee.msu.su for root@liposome.genebee.msu.su by www.ccl.net (8.8.3/950822.1) id JAA03188; Mon, 19 Jan 1998 09:59:03 -0500 (EST) Received: from localhost (root@localhost) by liposome.genebee.msu.su (8.8.5/8.8.5) with SMTP id SAA08623 for ; Mon, 19 Jan 1998 18:04:46 +0300 Date: Mon, 19 Jan 1998 18:04:46 +0300 (MSK) From: root To: chemistry@www.ccl.net Subject: CCL archive mirror search form update Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, while browsing the logs of the recent archive searches I noticed that Webglimpse's somewhat deviant query syntax made some problems in a few cases. Because of this I put up a link to a snippet of glimpse's (search engine used by Webglimpse) man page at the top of the form at http://liposome.genebee.msu.su/ccl-mirror/wgindex.html Probably the most frequently used combination is logical and of two keywords. E.g., to find CCL posts with occurences of both 'protein' and 'modeling' one would use protein;modeling in the abovementioned search form. (The pattern syntax is actually much more powerful than that, but this should get you started). I have considered converting the archive with text2html for better readability, but this would probably break quite a few ASCII tables. So far the searches do not impose a significant additional load on my machine -- you do not need to be _so_ shy ;) Since bandwidth is a scarce commodity hereabouts (a heavily loaded single GEO sat link, which comes down at Hamburg, Desy) the search will be probably only of a limited use to nonlocal users... Comments welcome. Regards, Eugene Leitl From Gabriel.Balint-Kurti@bristol.ac.uk Mon Jan 19 12:16:07 1998 Received: from dirc.bris.ac.uk for Gabriel.Balint-Kurti@bristol.ac.uk by www.ccl.net (8.8.3/950822.1) id LAA03969; Mon, 19 Jan 1998 11:37:08 -0500 (EST) Received: from snow-white (actually host snow-white.chm.bris.ac.uk) by dirc.bris.ac.uk with SMTP-PRIV (PP) with ESMTP; Mon, 19 Jan 1998 16:36:51 +0000 Received: from pc47.chm.bris.ac.uk (pc47.chm.bris.ac.uk [137.222.40.47]) by snow-white.chm.bris.ac.uk (8.8.7/8.8.6) with SMTP id QAA13334 for ; Mon, 19 Jan 1998 16:36:26 GMT From: Gabriel Balint-Kurti Sender: Gabriel.Balint-Kurti@bristol.ac.uk Reply-To: Gabriel.Balint-Kurti@bristol.ac.uk To: Computational Chemistry List Subject: MOLEC Conference -- registration form and programme Message-ID: Date: Mon, 19 Jan 1998 16:41:32 +0000 (GMT Standard Time) MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE MOLEC XII European Conference on Dynamics of Molecular Collisions University of Bristol 6-11 September 1998 Bristol, UK=20 The registration form and programme for the conference are=20 appended below. There is a discount for early registration=20 and payment. The form and programme are also available from the conference=20 Web site: =09http://www.tlchm.bris.ac.uk/molec/molec.htm _________________________________________________________________ MOLEC XII European Conference on Dynamics of Molecular Collisions University of Bristol 6-11 September 1998 Bristol, UK=20 REGISTRATION FORM This form and further information is available from the conference Web site= : =09http://www.tlchm.bris.ac.uk/molec/molec.htm Dates: Registration Forms should be returned with payment by 1st June 1998. An early payment discount of =A350 is available for forms returned bef= ore=20 1st April 1998. Abstracts (1 page of size A4) should be sent in before 15 August 1998. Personal details: Title: __Prof. __Dr. __Mr.__Mrs.__Ms.__Miss (tick preferred salutation) Family/Last Name ____________________________________________________ First Name___________________________________________________________ Institution____________________________________________________________ Address______________________________________________________________ _____________________________________________________________________ _____________________________________________________________________ City__________________________________________________________________ State/Province__________________________________________________________ Country_______________________________________________________________ Mail Code__________________________________ Phone_____________________________________ Fax_______________________________________ Email___________________________________________________ Accompanying Persons (These are people not participating in the conference= =20 but who will accompany the participant): I will be accompanied by the following people: Accommodation for participants with accompanying persons (for participants= =20 without accompanying persons single bedroom accommodation in University=20 residences will be arranged): Please book a total of ______ Single Rooms ______ Double Rooms Special Requirements: Please state any dietary or other special requirements you may have.=20 Posters/Abstracts: A book of abstracts will be published. All participants are encouraged to= =20 submit a 1 page (size A4) abstract. Deadline for submission of the=20 abstract is 15 August. A number of abstracts will be selected for 20=20 minute oral presentations. All participants are encouraged to give poster=20 presentations of their work. Do you wish your abstract to be considered for an oral presentation?...Yes/= No Do you wish to present a poster?.......................................Yes/= No Payment: The Conference package covers food and accommodation from Sunday evening=20 (6 September) to Friday midday (11 September). Early Payment Discount:=09For registration and payment received before 1st= =20 April 1998 the cost of the conference package will be =A3375.=20 =09=09=09 Registration and Payment Deadline is 1st June 1998. The cost of the=20 conference package if paid before 1st June 1998 is =A3425. Cheques should be made payable to "University of Bristol". Payment is to be made in pound sterling using a cheque or money order drawn= =20 on a U.K. Bank. Payment should not be sent in other currencies or in such= =20 a form as will result in extra bank charges to the conference. The charge for each accompanying person will be =A3275. This will cover food and accommodation and will include the excursion to=20 Bath and the conference banquet. Late Registration: The deadline for registration is 1st June 1998. Registration after=20 this date will be accepted only if space is available. The cost of the conference package after 1st June 1998 will be =A3475. =20 No exceptions will be made to these charges. Car Parking: The Conference venue is in the middle of Bristol. =20 Car parking space is very limited. ___________________________________________________________________________ Please return the completed registration form, together with payment=20 in pound Sterling, to: Dr. G.G. Balint-Kurti/ MOLEC Conference School of Chemistry University of Bristol Bristol BS8 1TS U.K. Further Information: Further information may be obtained from the conference Web site:=20 (http://www.tlchm.bris.ac.uk/molec/molec.htm) or by writing to Dr. G.G. Balint-Kurti at the above address. Other contact points are: Tel: +44 117 9288313 or +44 117 9287662 Fax: +44 117 9250612 email: MOLEC-98@Bristol.ac.uk =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D MOLEC XII =20 European Conference on Dynamics of Molecular Collisions =20 University of Bristol 6-11 September 1998 Bristol, UK=20 Programme =20 Keynote Speakers: Y.T. Lee; Taipei, Taiwan "Reaction and Dissociation Dynamics using Molecular Beams and 157nm Photons" J.C. Polanyi; Toronto, Canada "Photoinduced charge transfer in complexes and at surfaces"=20 Invited Speakers: A. Aguilar; Barcelona, Spain "Accurate quantum studies of triatomic reactions exhibiting=20 relevant quantum effects"=20 J.A. Beswick; Toulouse, France "Photodissociation and caging of molecules embedded in rare=20 gas clusters and cryogenic matrices." G.D. Billing; Copenhagen, Denmark "Application of the classical path theory in inelastic and=20 reactive scattering." M. Brouard; Oxford, U.K. "Stereodynamical studies of hot atom reactions"-- state=20 selected chemical reactions" P. Casavecchia; Perugia, Italy "Molecular Beam Studies of Elementary Chemical Reactions"=20 D. Dowek; Orsay, France "Dissociative Charge Transfer and dissociative photoionization=20 processes induced in ion/photon-molecule interactions" J.H.D. Eland; Oxford, U.K. "Ionisation to inner valence states of small molecules, and=20 its consequences" K.H. Gericke; Frankfurt, Germany "Three Body Processes" D. Gerlich; Chemnitz, Germany "Molecular collisions in an ion trap"=20 F.A. Gianturco; Rome, Italy "Ion-molecule scattering" S.K. Gray; Argonne, U.S.A. "Reactive quantum scattering with real wave packets ---=20 application to O(1D) + H2 --> OH + H in three dimensions" Z. Herman; Prague, Czech Republic "Dynamics of reactions of doubly-charged ions" C. Jouvet; Orsay, France "Solvation dynamic in small molecular clusters" A. Kowalski; Gdansk, Poland "Molecular beam studies of chemiluminescence at thermal=20 and hyperthermal energies" G.J. Kroes; Amsterdam, The Netherlands "Six-Dimensional quantum Dynamics of Dissociative Chemisorption of H2 on Cu(100)"=20 H.J. Loesch; Bielefeld, Germany "Steric effects and vector correlations in reactive scattering= =20 with brute force oriented molecules." R. Naaman; Weizmann Institute, Israel "Relation between structure and reactivity of van der Waals=20 complexes"=20 A.J. Orr-Ewing; Bristol, U.K. "State selected chemical reactions"=20 D.H. Parker; Nijmegen, The Netherlands "Velocity Map Imaging" L. Yu. Rusin; Russian Academy of Sciences, Moscow, Russia "Dynamics of Collision-Induced Dissociation in four-atomic=20 systems" G.C. Schatz; North Western University, U.S.A. "Nonadiabatic Reaction Dynamics"=20 M. Shapiro; Weizmann Institute, Israel "Radiative Recombination and Catalysis Induced by a Sequence=20 of Laser Pulses" J.P. Toennies; Max-Planck-Institut f=FCr Str=F6mungsforschung, G=F6ttingen,= Germany "Diffraction and filtering of clusters" H-J. Werner; Stuttgart, Germany "Ab initio potential energy surfaces for chemical reactions" W.J. van der Zande; FOM Institute, The Netherlands "New Laboratory Diagnostic Tools for Dissociative Recombination= =20 and Photodissociation Processes"=20 A number of additional speakers will be selected to present shorter=20 presentations on the basis of submitted abstracts. From ccl@www.ccl.net Tue Jan 20 21:16:22 1998 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id VAA12018; Tue, 20 Jan 1998 21:06:07 -0500 (EST) Received: from tabasco.carb.nist.gov for hyzhang@carb.nist.gov by bedrock.ccl.net (8.8.6/950822.1) id VAA12053; Tue, 20 Jan 1998 21:06:04 -0500 (EST) Received: from localhost (hyzhang@localhost) by tabasco.carb.nist.gov (8.7.5/8.7.3) with SMTP id VAA11560 for ; Tue, 20 Jan 1998 21:06:10 -0500 (EST) X-Authentication-Warning: tabasco.carb.nist.gov: hyzhang owned process doing -bs Date: Tue, 20 Jan 1998 21:06:10 -0500 (EST) From: Hongyu Zhang Reply-To: Hongyu Zhang To: COMP_CHEM_LIST Subject: neural network freeware Message-ID: Dear CCL'ers, It's too late to complain the flourishing of the internet now. I want to test one of my simple ideas on protein structure prediction using a neural network, and I searched yahoo for some freeware on neural networks. I've got a bunch of them, eg., in http://www.emsl.pnl.gov:2080/proj/neuron/neural/systems/shareware.html Now my problem is to decide which piece of bread is my favor among so many choices. I just want it incomplex and well structured for programming convenience. Could someone recommand your good experience to me before I start to taste them one by one in this internet market? Thanks in advance ! --Hongyu --------------------------------------------------------------------- Hongyu Zhang, Ph.D. | Tel: (301) 738-6117 (w) ^/..\^ CARB, University of Maryland | (301) 987-0179 (h) -m( 00 )m- 9600 Gudelsky Drive | Fax: (301) 738-6255 Rockville, Maryland 20850 | Email: hyzhang@carb.nist.gov URL: http://indigo5.carb.nist.gov/~hyzhang --------------------------------------------------------------------- From strahs@winestock.biomath.nyu.edu Wed Jan 21 16:16:34 1998 Received: from choppin.biomath.nyu.edu for strahs@winestock.biomath.nyu.edu by www.ccl.net (8.8.3/950822.1) id QAA18828; Wed, 21 Jan 1998 16:07:54 -0500 (EST) Received: from localhost by choppin.biomath.nyu.edu via SMTP (950413.SGI.8.6.12/930416.SGI) for id QAA15305; Wed, 21 Jan 1998 16:06:14 -0500 Date: Wed, 21 Jan 1998 16:06:14 -0500 (EST) From: Dan Strahs X-Sender: strahs@choppin.biomath.nyu.edu To: CHEMISTRY@www.ccl.net Subject: Parameters for pyridoxal phosphate Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi: Has anyone parameterized pyridoxal phosphate for use in a standard mechanics package such as CHARMM or AMBER? If so, are they available? We would be interested in parameters for simulation of PLP as an enzyme cofactor. Other alternatives we are considering are ad hoc parameters and deleting the PLP from the structures of interest. Thanks. Dan Strahs From PAUL_MATHIAS@aspentec.com Wed Jan 21 20:16:36 1998 Received: from harpoon.aspentec.com for PAUL_MATHIAS@aspentec.com by www.ccl.net (8.8.3/950822.1) id TAA19476; Wed, 21 Jan 1998 19:23:16 -0500 (EST) Received: by harpoon.aspentec.com; (5.65v3.2/1.1.8.2/27Jun96-1122AM) id AA05237; Wed, 21 Jan 1998 19:23:09 -0500 Message-Id: <9801220023.AA05237@harpoon.aspentec.com> Date: 21 Jan 98 19:21:43 -0500 From: "PAUL_MATHIAS.ASPENTECH.COM" To: chemistry@www.ccl.net Subject: Call for Papers - AIChE Meeting Cc: kumar@plmsc.psu.edu, clive@msi.com Mime-Version: 1.0 CALL FOR PAPERS "Molecular Simulation. Application to Real Systems" AIChE Annual Meeting, Miami Beach, November 15-19, 1998 The session will be part of a topical conference at the AIChE meeting: "Applying Molecular Simulation and Computational Chemistry" This topical conference will consist of 15 sessions covering a broad range of molecular modeling theory and applications, and will be a major molecular-modeling conference bringing together practioners from the engineering and scientific communities. For further information, see: http://www.ecs.umass.edu/topical/ The session "Molecular Simulation. Application to Real Systems" will focus on the use of molecular modeling to understand the underlying physical and chemical behavior of chemical systems and for technology development. We solicit papers that highlight the use of molecular modeling as a complement to experimentation: to plan experiments, to minimize the number of experiments and to interpret experimental results. Please submit Proposals-to-Present (PTP) on the WWW: http://www.aiche.org/docs/meetapp/programming/cfp.htm The deadlines are as follows: 1 April, 1998 - Submit PTP 1 October, 1998 - Mail Extended Abstract hard copy(*) to AIChE Manuscript Center 345 East 47th St. New York, NY 10017 (*) An extended abstract consists of Introduction, Results, Discussion, and References. Suggested length is 2-6 pages. SESSION CHAIRS: Paul M. Mathias Aspen Technology, Inc. Ten Canal Park Cambridge, MA 02141 Tel: (617) 949-1727 Fax: (617) 949-0727 Email: Paul.Mathias@AspenTech.com Clive M. Freeman Molecular Simulations, Inc. 9685 Scranton Road San Diego, CA 92121 Tel: (619) 458-9990 Fax: (619) 458-0136 Email: clive@msi.com From k3lz@unb.ca Wed Jan 21 21:16:35 1998 Received: from hermes.csd.unb.ca for k3lz@unb.ca by www.ccl.net (8.8.3/950822.1) id UAA19884; Wed, 21 Jan 1998 20:50:24 -0500 (EST) Received: from unix.unb.ca (k3lz@sol.sun.csd.unb.ca [131.202.3.6]) by unb.ca (8.8.7/971124-10:30) with ESMTP id VAA14710 for ; Wed, 21 Jan 1998 21:50:18 -0400 (AST) Received: from localhost by unix.unb.ca (8.8.5/970702-14:15) id VAA25213; Wed, 21 Jan 1998 21:50:17 -0400 (AST) Date: Wed, 21 Jan 1998 21:50:16 -0400 (AST) From: "Robert J. Doerksen" X-Sender: k3lz@sol.sun.csd.unb.ca To: Computational Chemistry List Subject: EPS files from IsisDraw Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Does anyone know of a free way of generating an Encapsulated PostScript (.eps) file from IsisDraw (.skc or .tgf) drawing software? I know that some journals accept IsisDraw files directly, but others prefer .eps. This would be for a scale picture including several molecules. Thanks in advance for any help! Yours sincerely, Robert Doerksen K3LZ@unb.ca