From weyrich@chclu.chemie.uni-konstanz.de Wed Jan 27 07:23:24 1993 Date: Wed, 27 Jan 1993 13:02:29 CET From: weyrich@chclu.chemie.uni-konstanz.de To: chemistry@ccl.net Message-Id: <009673CB.C35B6320.17994@chclu.chemie.uni-konstanz.de> Subject: Re: Stable Recurrence Subject: Stable Recurrence relations. Dear Netters, >From Dr. Surya Panigrahy at Duke ( and > It would be of great help if any one can give me references to > stable recurrence relations for Associated Legendre polynomial > and its derivative in the region : theta =0 to 90 degrees. > > Note: > I have tried the recurrence relation given in the NUMERICAL RECIPES > book. The recurrence relations are not stable in entire region of > theta. I have been dealing with that question a number of years ago in connection with the reconstruction of three-dimensional electron momentum densities from Compton profiles, and I have published a formula that is stable over the whole range of theta (i.e. from 0 to 180 degrees including the endpoints). It can be found in Z.Naturforsch. 40 a, 99-111 (1985) and is (in TeX notation) P_l^m(x) = {(-1)^{l+m} \over 2^l} \cdot (1-x^2)^{m/2} \cdot \sum_{k=k_0}^l { (-1)^k {(2k)! \over k!(l-k)!(2k-l-m)!} \cdot x^{2k-l-m} } or, blown up, l l+m ____ m (-1) 2 m/2 \ k (2k)! 2k-l-m P (x) = ------- (1-x ) > (-1) ------------------- x l l / k! (l-k)! (2k-l-m)! 2 ---- k=k 0 with k_0 = [(l+m+1)/2] ([..] being the integer part). Apart from its numerical stability, it has the virtue not to use powers of x that cancel and hence cost time and add numerical noise. More details can be found in the paper, reprints of which you can get from me if you have difficulties to access Z.Naturforsch. I had the impression that the algorithm in 'Numerical Recipes' is more or less equivalent when I tested it in 1989 (i.e. the 1986 version). Now, of course, I am wondering about Dr. Panigrahy's observation. I will check it and tell you the result. Wolf Weyrich. -------------------------------------------------------------------- Prof. W. Weyrich, Lehrstuhl fuer Physikalische Chemie I, Fakultaet fuer Chemie, Universitaet Konstanz, D-W-7750 Konstanz, Fed. Rep. of Germany Tel. +49-7531-88-2002, e-mail Weyrich@chclu.chemie.uni-konstanz.de -------------------------------------------------------------------- From /PN=DAVID.W.ELROD/DD.ID=SSW.DWELROD/PRMD=UPJOHN/ADMD=TELEMAIL/C=US/@sprint.com Wed Jan 27 03:59:32 1993 Date: 27 Jan 93 08:59:32-0500 From: /PN=DAVID.W.ELROD/DD.ID=SSW.DWELROD/PRMD=UPJOHN/ADMD=TELEMAIL/C=US/@sprint.com To: "TELEMAIL-00000001 *" Subject: Computer Assisted Chemistry Course Info Requested Message-Id: To: OPENADDR--SSW From: Dave Elrod Computational Chemistry, Upjohn Laboratories 7247-267-1 5-7772 Subject: Computer Assisted Chemistry Course Info Requested I am helping to design a possible new course on computer methods in chemistry at Western Michigan University. The focus would be fairly broad and might include molecular modeling, computer-assisted organic synthesis, chemical reaction databases, 3D structure generation and searching, pharmacophore mapping, molecular graphics, QSAR, and QSPR, to name a few. Is anyone teaching such a course or courses? I would appreciate hearing about similar courses that you teach or have taken. Also suggestions for texts would be useful. If you can send directly to me, I will summarize the comments and post the results. We are not yet on Internet (any month now...) and have to access Internet through Sprint, which accounts for the long email id. I have a 2nd account at WMU which can be used if my primary email id will not work from your system. Thanks for the help. David Elrod, Ph.D. Computational Chemistry Upjohn Laboratories 301 Henrietta St, Kalamazoo, MI 49002 616/385-7772 FAX 616/385-8488 Internet: /DD.ID=SSW.DWELROD/PRMD=UPJOHN/ADMD=TELEMAIL/C=US/@SPRINT.COM 2nd choice Internet: 92elrod@gw.wmich.edu From jeanne@TC.Cornell.EDU Wed Jan 27 03:32:04 1993 Date: Wed, 27 Jan 1993 08:32:04 -0500 From: "Jeanne C. Miller" Message-Id: <199301271332.AA16669@theory.TC.Cornell.EDU> To: chemistry@ccl.net Subject: Intro to Distributed Memory Parallel Computing using PVM Workshop ***************************************************** CORNELL THEORY CENTER Introduction to Distributed Memory Parallel Computing using Parallel Virtual Machine (PVM) April 13-15, 1993 ***************************************************** Registration materials must be received by March 9, 1993. This workshop is intended to train researchers and programmers in the use of PVM, public domain software developed at Oak Ridge National Laboratory, provides the means to run parallel code on a heterogeneous collection of machines connected by one or more networks. PVM is the parallel programming environment on the Theory Center's cluster of IBM RISC System/6000 workstations. In addition, its portability and simplicity make it an ideal introduction to distributed-memory, message-passing programming in general. PVM will also be available for IBM's new series of scalable RISC-based parallel systems from IBM's Highly Parallel Supercomputing Systems Laboratory (HPSSL). The Theory Center expects to have a HPSSL (ENVOY) system in early 1993. The first two days of the workshop will offer instruction and lab time on the Theory Center's IBM RISC System/6000 cluster. The third day is optional time for code development, with in-depth consulting help from Theory Center staff. Topics covered by the workshop will include: -Distributed memory parallel programming concepts, terminology, and programming models -PVM basics, including use of PVM libraries and discussion of template codes -PVM performance expectations -Tools for development, analysis, and optimization of parallel code -User experiences with PVM -Design of the PVM daemon and libraries -Experiences with the HPSSL (ENVOY) machine Prerequisites are experience with the UNIX operating system and with the C or FORTRAN programming language. ACCOMMODATIONS Blocks of rooms will be held at the hotels listed below until three weeks before the workshop. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Collegetown Motor Lodge 312 College Avenue, Ithaca 607-273-3542, 800-745-3542 FAX: 607-272-3542 Rates start at $60/night. Located just off campus, a 10-minute walk to the Engineering and Theory Center Building. Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607-272-6100 FAX: 607-272-1518 Rates start at $55/night. Free shuttle service to Cornell/Airport provided. Here are some additional nearby hotels. Blocks of rooms have not been reserved. Sheraton Inn One Sheraton Drive, Ithaca 607-257-2000 FAX: 607-257-3998 Rates start at $59/night. Located off campus, a five-minute drive to the Engineering and Theory Center Building. Free shuttle service to Cornell/Airport provided. Statler Hotel Cornell University campus 607-257-2500 FAX: 607-257-6432 Rates start at $95/night. Located one block from the Engineering and Theory Center Building. Free shuttle service to Cornell/Airport provided. This workshop will be held in the fourth floor training facility of the Engineering and Theory Center Building, located on Hoy Road at the Cornell University campus in Ithaca, New York. TO REGISTER Due to restricted space, registration for this workshop is limited. Preference will be given to those users who have already received an allocation at the Theory Center. To apply, return the completed registration form, along with payment, must be received by March 9, 1993. Registration forms will be accepted after the registration deadline if openings still remain. The workshop fee includes all workshop materials. Local users may charge the registration fee to the appropriate Cornell University account number. Registrations which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. PAYMENT SCALE, PAYABLE TO CORNELL UNIVERSITY Academic participants: $60 Corporate Research Institute members: $250 Other corporate participants: $500 SEND TO: Jeanne Miller Assistant Workshop Coordinator Cornell Theory Center 424 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 FAX: (607) 254-8888 jeanne@tc.cornell.edu WORKSHOP REGISTRATION FORM Name:__ Institution:__ Address:__ Telephone:__ Fax:__ Preferred electronic mail address:__ Eagle userid? no__ yes; it is:__ RS/6000 cluster userid? no__ yes; it is:__ KSR userid? no__ yes; it is:__ Social Security number (to set up new supercomputer accounts):__ List special needs (e.g., mobility impaired):__ Account number to charge (Cornell applicants only):__ Academic discipline:__ (for example, mathematical sciences, biological sciences, chemical engineering) Is your code written in: FORTRAN?__ or C ?__ Status (check all that apply): Academic: Undergraduate Student__ Graduate Student__ Post-doctoral__ Faculty__ Smart Node Consultant__ Smart Node Advisor__ Other (explain)__ Corporate/Commercial: Research staff__ Other (explain)__ Name of Firm:__ Indicate which of the following best describes you: (optional) African American__ Caucasian__ Asian American __ Hispanic American__ Native American or Alaskan Native__ Other (please specify)__ All trade names referenced are trademarks or registered trademarks of their respective companies. From cramer@chemsun.chem.umn.edu Wed Jan 27 02:55:33 1993 From: "Christopher Cramer" Message-Id: <9301271455.AA00796@chemsun.chem.umn.edu> Subject: Solvation free energies in water To: chemistry@ccl.net Date: Wed, 27 Jan 93 8:55:33 CST Leading experimental compilations of free energies (and other thermodynamic variables) in water include: Hine and Mookerjee, J. Org. Chem. 1975, 40, 292. Cabani et al., J. Solution Chem. 1981, 10, 563. Ben-Naim and Marcus, J. Chem. Phys., 1984, 81, 2016. Pearson, JACS, 1986, 108, 6109. (Lots of ions in this one). As for theoretical work, there are simply too many workers in the field, using too large a variety of methods to attempt to summarize them all without missing someone and boring many members of the list. I will content myself with the charlatan's approach of providing a couple of references to our own work on semiempirical continuum models, and plead that within the references of the following will be found many leading articles from other workers which employ other methodologies. Cramer and Truhlar in: Journal of Computer-Aided Molecular Design, latest issue, review. J. Comput. Chem. 1992, 9, 1089. Science, 1992, 256, 213. JACS, 1991, 113, 8305. -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 (612) 624-0859 From d3g359@rahman.pnl.gov Wed Jan 27 01:04:37 1993 Date: Wed, 27 Jan 93 09:04:37 -0800 From: d3g359@rahman.pnl.gov Subject: Periodic Table Widget To: CHEMISTRY@ccl.net Message-Id: <9301271704.AA28922@rahman.pnl.gov> Hi. Does anyone know of an X-Windows/Motif periodic table widget? We need something that is available as source code. Thanks, John John Nicholas Pacific Northwest Laboratory From hadenfeldt@chemie.uni-hamburg.dbp.de Wed Jan 27 21:11:56 1993 Date: Wed, 27 Jan 1993 20:11:56 +0100 From: Sven Hadenfeldt Message-Id: <572*/S=hadenfeldt/OU=chemie/PRMD=uni-hamburg/ADMD=dbp/C=de/@MHS> To: chemistry@ccl.net (Receipt Notification Requested) (Non Receipt Notification Requested) Subject: CorelDraw & Win3.1 Error Hi , when I start my CorelDraw from Windows 3.1 I get an error message stating something like "Fonts not found in CORELDRW.INI - Setup error" (retranslated from german). When I do the same in that installation started from Windows 3.0 everything is OK ? Any suggestions ? Any help ? I think to look at a "good" CORELDRW.INI under WIN3.1 could answer the question. From hadenfeldt@chemie.uni-hamburg.dbp.de Wed Jan 27 21:28:57 1993 Date: Wed, 27 Jan 1993 20:28:57 +0100 From: Sven Hadenfeldt Message-Id: <575*/S=hadenfeldt/OU=chemie/PRMD=uni-hamburg/ADMD=dbp/C=de/@MHS> To: Subject: Any surface scientists on list ? Hi Chem-Requesters ! I wonder if there are any other surface scientists doing UHV-stuff out there. If so, why do not get in touch ? So just drop me a line hadenfeldt@chemie.uni-hamburg.dbp.de SVEN ####################################################### Sven Hadenfeldt Tel: +49-40-4123-3450 Universitdt Hamburg Fax: +49-40-4123-3452 Institut f. Physikalische Chemie Bundesstrasse 45 D-W-2000 HAMBURG 13 GERMANY ####################################################### Disclaimer: The views expressed here are my own ####################################################### # Cuddle a Chemist - and watch the reaction ! ####################################################### From afj@chem.ucla.edu Wed Jan 27 03:10:32 1993 Date: Wed, 27 Jan 93 11:10:32 -0800 From: afj@chem.ucla.edu (Andy Jacobson) Message-Id: <9301271910.AA29592@uclachem.chem.ucla.edu> To: CHEMISTRY@ccl.net, mbasd@s-crim1.dl.ac.uk Subject: Re: XWD->Mac conversion... Hi, Two questions. One, what is the actual format (if you know) of the .xwd files? Two, what is the "Imagery" program on the mac? I have the somewhat complicated task of converting AVS image files ("image.x") to .PICT files on the mac for our slide maker. My procedure is to convert the image file to an RGB file (this is two steps, one image to ppm, and second ppm to rgb), and then transport to the mac where I use Adobe Photoshop to read in the rgb file as raw (I have to set the extents, interleave, header to skip, etc). and then output to .PICT. One of the reasons this isn't more straightfoward is that AVS uses HSV instead of RGB colormaps. If there is a program that will take "image" format files and do the whole conversion to .PICT (whatever that is supposed to be), I could really use it. Thanks, A. Jacobson UCLA Div. Nuclear Medicine / Dept. Pharmacology CHS B2-086 UCLA School of Medicine Los Angeles, CA 90024-1721 From mbasd@seqnet.daresbury.ac.uk Wed Jan 27 20:38:08 1993 From: "A. Sheppard" Date: Wed, 27 Jan 93 20:38:08 GMT Message-Id: <29833.9301272038@s-crim1.dl.ac.uk> To: chemistry@ccl.net Subject: RE: XWD->Mac conversion... Andy Jacobson writes: >what is the actual format (if you know) of the .xwd >files? Two, what is the "Imagery" program on the mac? >I have the task of converting AVS image files ("image.x") to .PICT files. >My procedure is to convert the image file to an RGB file (this is two steps, >one image to ppm, and second ppm to rgb), and then transport to the mac >where I use Adobe Photoshop to read in the rgb file as raw (I have to set >the extents, interleave, header to skip, etc) and then output to .PICT. >One of the reasons this isn't more straightfoward is that AVS uses HSV >instead of RGB colormaps. If there is a program that will take "image" >format files and do the whole conversion to .PICT (whatever that is supposed >to be), I could really use it. Andy, 1. Imagery is available from most good Mac ftp archives, e.g. Sumex: ftp sumex-aim.stanford.edu get imagery-18.hqx <- the Imagery program get imagery-jpeg-gif-conv-06.hqx <- other stuff get imagery-utils.hqx <- other stuff exit According to the manual, Imagery will translate the following formats to PICT files: IBM PC: .PCX, .GL, .PIC, .CLP, .BMP, .IMG, .CUT, .TGA, Amiga: .IFF, .HAM Unix/X: .PPM, .PBM, .PGM, .XDO, .XBM, .XWD, .RAS, .GIF, .RLE Mac: MacPaint, .RIFF, Photoshop (8BIM) grey, RGB and CMYK, but not HSV :( In addition, a "raw input format" is allowed, though I've never had to try this so I can't really comment. To simplify your conversion slightly, you could miss out the ppm->rgb conversion step and use Imagery to translate the ppm file to PICT directly - I have tried this successfully a couple of times in the past. I have no experience with AVS, but could you just use "xwd" as I described while running AVS ? There is really very little loss in quality in going from .xwd to PICT files - in fact you won't believe it 'til you try it! I don't have the .xwd file format immediately to hand (I'm typing on the Mac) but it must be very simple. A 400x400 pixel file is 640106 bytes long, i.e. 4 bytes (400x400x4 640000) per pixel + some header information? Maybe other readers can help with that. Hope this is some use! Andy Sheppard mbasd@seqnet.dl.ac.uk From rusho@nitrate.chem.utah.edu Wed Jan 27 07:21:29 1993 Date: Wed, 27 Jan 93 14:21:29 -0700 From: Jon Rusho Subject: Re: Periodic Table Widget To: d3g359@rahman.pnl.gov Message-Id: <9301272121.AA19673@nitrate.chem.utah.edu> >Hi. Does anyone know of an X-Windows/Motif periodic table widget? We >need something that is available as source code. Thanks, John > >John Nicholas >Pacific Northwest Laboratory John, I have created a periodic table for X that is a collection of command widgets. The program it is built into is called MESScad, a program that originated at ANL and I have significantly modified. You can get MESScad, source and all, by ftp'ing to hydrogen.chem.utah.edu. Username:anonymous,password:your email address it is in pub. Let me know if you have problems. <<>> ******************************************************************************* Jon Rusho University of Utah email:rusho@chemistry.utah.edu phone:(801)581-7445 From jle@world.std.com Wed Jan 27 13:34:54 1993 Date: Wed, 27 Jan 1993 18:34:54 -0500 From: jle@world.std.com (Joe M Leonard) Message-Id: <199301272334.AA12184@world.std.com> To: chemistry@ccl.net Subject: MNDO/AM1/PM3 Parameter refs Thanks to Andy Holder for posting the reference list for the NDDO parameter sets... This, coupled with the References section of the MOPAC V6 manual (thanks, Jimmie Stewart) looks like the entire set. They're in virtual agreement, each with one unique paper: P-MINDO/3 G. Frenking, F. Marschner and H. Goetz Phos. & Sulf. 8:337(1980) Be-MNDO M. J. S. Dewar and H. S. Rzepa J. Am. Chem. Soc. 100,777(1978) I assume that there will be a wave of new parameter sets when the new methods hit the street - Thiel's d-orbital work and AMPAC's inclusion of d-orbitals. Now all we must do is make the codes able to handle 500 atoms, and run very quickly :-) Joe Leonard jle@world.std.com