From Leif.Laaksonen@csc.fi Mon Apr 5 10:42:47 1993 Date: Mon, 5 Apr 1993 07:42:47 +0300 Message-Id: <199304050442.AA24658@csc.fi> To: chemistry@ccl.net From: Leif.Laaksonen@csc.fi Subject: 7th Nordic Symposium on Computer Simulation SECOND ANNOUNCEMENT AND CALL FOR PAPERS 7th Nordic Symposium on Computer Simulation September 3 - 5, 1993 Espoo, Finland SCOPE This symposium continues the series of meetings rotating in the Nordic countries. It focuses on computer simulation methods and techniques (such as the Monte Carlo and molecular dynamics) and their applications in physical, chemical and biological sciences. The first announcement resulted in such a positive response that we hope to fulfill your expectations for a nice meeting. TENTATIVE PROGRAM The program will consist of both invited and contributed talks, and there will ample time for poster sessions and demonstrations. Among the topics of interest in the 1993 symposium are o membranes and amphifilic aggregates o materials simulations o solvation phenomena o protein folding and conformations o complex phenomena o clusters o algorithms and visualisation The list of invited speakers with tentative titles for their talks includes R. Boelens (Utrecht) THE DESIGN OF PILOCARPINE PRODRUGS; THEORY AND PRACTICE H. Konschin (Helsinki) EVOLUTIONARY HOPPING IN RANDOM LANDSCAPES J. Krug (Yorktown Heights and KFA Julich) HIGH RESOLUTION MONTE CARLO STUDIES OF CRITICAL PHENOMENA D. Landau (Athens, USA) APPROXIMATE TREATMENT OF LONG RANGE INTERACTIONS M. Neumann (Vienna) MULTICANONICAL ALGORITHMS: PROBING THE 'DIFFICULT' REGIONS OF THE PHASE SPACE K. Rummukainen (CERN) DE NOVO PREDICTIONS OF PROTEIN STRUCTURE AND FOLDING PATHWAYS G. Skolnick (La Jolla) S. Wodak (Brussels) The conference will consist of invited and contributed talks and of a poster session. An invited talk will always be followed by few contributed talks thus forming a session. Poster session will commence on Friday evening and remain throughout the conference. SCHEDULE The conference will start around noon on Friday the 3rd, and finish by 3 p.m. on Sunday the 5th. There will be combined poster session and reception on Friday night and conference dinner on Saturday night. LOCATION The symposium will be held at the Innopoli Technology Center in Otaniemi, on the campus of Helsinki University of Technology, eight kilometers from downtown Helsinki. CONTRIBUTED TALKS We encourage participants to contribute either oral or poster presentations. These are essential to the success of the meeting. The oral contributed talks will last 20 minutes plus five minutes for discussion. For submitting a contribution, please, fill in the relevant parts of the registration form and return it with the abstract. Please, follow the guidelines given in the appendix for writing the abstract. The documents should reach us by June 1, 1993. NB! Abstract submission by real mail only. REGISTRATION Please, find enclosed a REGISTRATION FORM for the conference. It should be returned to us by June 1st. NB! Registration by fax and regular mail only. FEES Participation fee is FIM 400 which includes the conference material, coffees during the meeting, the get-together on Friday evening and the conference dinner on Saturday evening. Lunches are available at the conference site daily for about FIM 40. ACCOMMODATION Accommodation is available in a nearby hotel 5-10 minute walk >from the conference center. Prices per night per person are FIM 270 in a single room and FIM 180 in a double room. Participants are asked to return the ACCOMMODATION FORM to us together with the registration form by June 1. NB! No email, please. SUPPORT FOR NORDIC YOUNG SCIENTISTS There will be support available for young scientists and graduate students pursuing studies or research in one of the Nordic countries. Those who will need the support should fill in the NORDIC YOUNG SCIENTIST SUPPORT form and return that together with the registration form by April 30. We will inform the applicants how much we can support them by end of May or early June, and they can decide their participation accordingly. It will be expected that participants applying for support also contribute a presentation to the symposium. SUPPORT FOR BALTIC PARTICIPANTS NorFA has additional support available for participants from Baltic countries (Estonia, Lithuania, Latvia). Those participants wishing to take advantage of this support, should fill in the BALTIC PARTICIPANT SUPPORT form and return it to us together with the registration form by April 30. We will inform the applicants how much we can support them by end of May or early June, and they can decide their participation accordingly. TIMETABLE The deadline for applications and abstracts is June 1, 1993. The final circular will be mailed to those that have registered for the conference in July, 1993. ORGANISING COMMITTEE Olle Teleman (Technical Research Centre of Finland), co-chairman Risto Nieminen (CSC), co-chairman Leif Laaksonen (CSC) Kari Kankaala (CSC) NORDIC ADVISORS Bjorn Hafskjold (Trondheim) Bo Jonsson (Lund) Ole Mouritsen (Lyngby) SPONSORS Finnish Ministry of Education Academy of Finland NorFA NORDITA Research Institute for Theoretical Physics (University of Helsinki) CONTACT ADDRESSES: General Symposium information: Ms. Anne Bjorklund-Nummila Nordic 93 Center for Scientific Computing P.O. Box 405 FIN-02101 Espoo, Finland email: nscs93@csc.fi fax : +358 - 0 - 457 2302 Further information also from: Kari Kankaala, Kari.Kankaala@csc.fi, phone 358-0-4572239 Leif Laaksonen, Leif.Laaksonen@csc.fi, phone 358-0-4572378 REGISTRATION FORM Fill in and return to: Ms. Anne Bjorklund-Nummila Nordic 93 Center for Scientific Computing P.O. Box 405 FIN-02101 Espoo, Finland or by fax 358-0-457 2302 NB! No registration by email. Name _____________________________________________________________ Institute _____________________________________________________________ _____________________________________________________________ Address _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ Phone _____________________________________________________________ Fax _____________________________________________________________ E-mail _____________________________________________________________ Tick where appropriate ___ I will submit a contribution and have enclosed the abstract I prefer ___ oral ___ poster presentation. ___ I have enclosed hotel accommodation form ___ I will arrange my own accommodation ___ I will apply for Nordic Graduate Student support and have enclosed an application form (return together with the registration form by April 30, 1993) ___ I will apply for Baltic Participant support and have enclosed an application form (return together with the registration form by April 30, 1993) ___ Vegetarian cuisine ___ Allergies to food stuffs (please specify either allergy or type of preferred cuisine: __________________________________________________________) HOTEL ACCOMMODATION FORM Fill in and return to: Ms. Anne Bjorklund-Nummila Nordic 93 Center for Scientific Computing P.O. Box 405 FIN-02101 Espoo, Finland or by fax 358-0-457 2302 NB! No hotel reservations by email. Name _____________________________________________________________ Institute _____________________________________________________________ _____________________________________________________________ Address _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ Phone _____________________________________________________________ Fax _____________________________________________________________ E-mail _____________________________________________________________ Arrival date _____________________________________________________________ Departure date _____________________________________________________________ Tick where appropriate Sex ___ male ___ female ___ Single room (FIM 270 per night per person) ___ Double room (FIM 180 per night per person) ___ my roommate is ______________________________________ ___ please, find me a room mate ___ Allergies that may influence the choice of room (please specify:____________________________________________) ___ Non-smoking room mandatory NORDIC YOUNG SCIENTIST SUPPORT FORM Fill in and return BY APRIL 30, 1993 to: Ms. Anne Bjorklund-Nummila Nordic 93 Center for Scientific Computing P.O. Box 405 FIN-02101 Espoo, Finland or by fax 358-0-457 2302 Name _____________________________________________________________ Institute _____________________________________________________________ _____________________________________________________________ Address _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ Phone _____________________________________________________________ Fax _____________________________________________________________ E-mail _____________________________________________________________ Estimated need for support: _________________________________________________ Supervisor: _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ Few lines from your supervisor: _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ BALTIC PARTICIPANT SUPPORT FORM Fill in and return BY APRIL 30, 1993 to: Ms. Anne Bjorklund-Nummila Nordic 93 Center for Scientific Computing P.O. Box 405 FIN-02101 Espoo, Finland or by fax 358-0-457 2302 Name _____________________________________________________________ Institute _____________________________________________________________ _____________________________________________________________ Address _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ Phone _____________________________________________________________ Fax _____________________________________________________________ E-mail _____________________________________________________________ Detailed budget and estimated need for support : (use a separate sheet if necessary) _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ Short description of the purpose of the stay (use a separate sheet if necessary) _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ _____________________________________________________________ GUIDELINES FOR WRITING ABSTRACTS *) **) A. Hole, B. Hole ------- Institute of Phenomenal Studies, Nordic University, P.O. Box 111, 12345 Espoo, Finland The abstract should be no longer than one page including everything. It should be in a camera ready format. Therefore, no submissions by fax or email can be accepted. The font style should preferrably be Times Roman and font size no smaller than 12pt. Margins of three cm wide (3 cm) should be left on both sides as well as on top and bottom of the pages. The title should be written in CAPITAL LETTERS, centered and bold faced. Names of the authors should be centered as well. The name of the author who will present the work should be underlined. The institutions and addresses of all authors should be included and centered. Emails and present addresses can be given as shown. References should appear in brackets [1] and listed at the bottom of the abstract [2]. Figures can be included but they must appear on the same page with the text like Fig. 1. No separate figures should be included. (This space intentionally left blank...) Fig. 1. Example figure. The abstracts should be returned together with the REGISTRATION FORM by June 1, 1993 to the address given in the registration form. The author whose name is underlined and who will give the presentation will be informed of the acceptance and form of presentation (oral or poster) by end of June. If no name is underlined, the information will be sent to the first author. *) Present address: Institute of Physics, University of Wonderland, P.O. Box 111, 8765 Wondercity, Wonderland. **) email address: hole@computer.uw.edu [1] A. Hole, J. Phenom. Res., 33, 456 (1993). [2] B. Hole, in Futile Abstracts (Clever Publishers, Helsinki, 1993), p. 13. ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Telefax: 358 0 4572302 FIN-02101 Espoo | Voice Mail: 358 486257407 FINLAND | Mail: Leif.Laaksonen@csc.fi One of these days I'm going to sit down and write a long letter To all the good friends I've known One of these days by Neil Young ------------------------------------------------------------------- From AZHARI@EGFRCUVX.bitnet Mon Apr 5 15:50:00 1993 Date: Mon, 5 Apr 93 15:50 GMT From: AZHARI%EGFRCUVX.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Subject: IN INTENSITY FROM SQM FORCE FIELD To: CHEMISTRY@ccl.net Message-Id: <56AD74B152BF001A3B@EGFRCUVX> Dear Everybody: I am using the GAMESS program to calculate ab initio force fields for some organic compounds. I then scale the force field in an iterative fasion using the program of Schactschnider to get a scaled quantum mechanical SQM force field. I then want to calculate the ir intensities of the parent compound and some of its isotopomers using the dipole moment derivative. calculated by the GAMESS program. I noticed that no one calculates the ir intensities of the SQM force fields, but I do not know why. Also I do not have a program to do this calculation from the SQM force field. Dose anyone have an idea why no one is interseted to calculate ir intensities >from the SQM force fields or dose anyone have a progrsm to do this calculation using a SQM force field. Thank you for you cooperation in advance. Adel El-Azhary Chemistry Department Cairo University Bitnet: AZHARI@EGFRCUVM From pis_diez@cpd.uva.es Mon Apr 5 16:07:35 1993 Date: Mon, 5 Apr 1993 16:07:35 UTC+0100 From: Reinaldo Pis Diez Subject: Looking for an E-mail address To: chemistry@ccl.net (confirm) Message-Id: Hi all! Does anybody know the electronic address of Prof. Ale- jandro Toro-Labbe from Santiago, Chile? I've got one (atola@uchdci01.bit- net) but I don't believe it works. Answers can be directed to pis_diez@cpd.uva.es. Thanks in advance, Reinaldo **************************************************************************** Dr. Reinaldo PIS DIEZ Department of Theoretical Physics Faculty of Sciences 47011 Valladolid, Spain **************************************************************************** From srheller@asrr.arsusda.gov Fri Apr 5 07:54:00 1993 Message-Id: <199304051602.AA21750@oscsunb.ccl.net> Date: 5 Apr 93 11:54:00 EDT From: "STEPHEN R. HELLER" Subject: Software for review To: "chemistry" 5 April, 1993 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I now have some packages in hand (see below) and I am looking for people who are willing to review the software. In return for the review you get to keep the software. The review should be completed in 1-2 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. I have tried this approach with some software for review in the past few months and it is working reasonably well. (For those who haven't finished your reviews of software sent a few months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I hope it continues to work. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 7 April, as I am sure the software will be gone by then. I can be reached on INTERNET (SRHELLER@ASRR.ARSUSDA.GOV), or if necessary, by phone at 301-504-6055 or FAX at 301-946-2704. PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE and FAX NUMBER!!! (I send the software by Federal Express.) Steve Heller The packages I now have are: 1. AMPAC 4.5 for Silicon Graphics engine. Molecular Modeling software. ONLY academics may request this for review. (Software will sent directly from the company.) 2. HyperChem, Release 3. New version of the molecular modeling program that now runs under Windows. 3. ChemCalc3, version 1.766, from Chemical Concepts, USA. Does lots of chemistry calculations. This is a software version of the hardware which has been demonstrated at recent ACS meetings. Runs on IBM PC type computers. 4. Framemaker, version 3.0, for the Macintosh. Word processor and publishing software. 5. CD-ROM of the CRC Properties of Organic Compounds, Version 3.1. Requires IBM PC with Windows and a CD-ROM. From bash@mcs.anl.gov Mon Apr 5 11:11:26 1993 Message-Id: <199304052111.AA28761@antares.mcs.anl.gov> To: chemistry@ccl.net Subject: Computational Biology Post-Doc at Argonne National Laboratory Date: Mon, 05 Apr 1993 16:11:26 -0500 From: Paul Bash ------------------------------------------------------------------ Postdoctoral Position Argonne National Laboratory We invite applications for a postdoctoral research position at Argonne National Laboratory. Candidates must have experience in developing and implementing algorithms for ordinary differential equations, as evidenced through research accomplishments in computational mathematics or scientific computing. Experience with large-scale problems, stiff problems, and parallel computing is desirable. The successful candidate will participate in a research project whose aim is to develop and apply mathematical algorithms and software for the molecular dynamics analysis of protein conformations on massively parallel computers. The individual will interact with biophysicists, computational mathematicians, and computer scientists. Project members have access to state-of-the-art computing facilities, including a 528-processor Intel Touchstone DELTA. Familiarity with molecular modeling of phenomena in chemistry or biochemistry and experience in obtaining computational solutions to such problems is desirable. Applicants must have received their Ph.D. not more than three years prior to the beginning of the appointment. Applications must be addressed to Susan M. Walker, Box mcs/bim-postdoc, Employment and Placement, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, IL 60439, and must include a resume' and the names and addresses of three references. For further information, contact Steve Wright (708-252-7847; wright@mcs.anl.gov). Paul Bash (708-252-8631; bash@mcs.anl.gov). Argonne is an affirmative action/equal opportunity employer. ---------------------------------------------------------------- From radomski@mond1.ccrc.uga.edu Mon Apr 5 18:36:43 1993 Message-Id: <9304060236.AA25822@mond1.ccrc.uga.edu> To: CHEMISTRY@ccl.net Subject: Re: CYSTEINE GEOM Date: Mon, 05 Apr 93 22:36:43 -0400 From: radomski@mond1.ccrc.uga.edu In recent message Suzane Sirois writes: > those are references coming from QCLDB > THEODJ is the journal of molecular structure with the special edition of > theochem. here you have to be aware of the volume because it doesn't > correspond to the one on the cover but you can find it by looking > at the back of the reviews. > the references from QCLDB stop at '90 , I don't have for earlier date > hope it helps you may I ask what is QCLDB and how it is accessible (if at all)? Jan P. Radomski Complex Carbohydrate Research Center, University of Georgia, 220 Riverbend Rd., Athens, GA 30602