From mullier@jh01sg.demon.co.uk Fri May 20 04:55:52 1994 Received: from gate.demon.co.uk for mullier@jh01sg.demon.co.uk by www.ccl.net (8.6.4/930601.1506) id EAA07965; Fri, 20 May 1994 04:40:22 -0400 Received: from post.demon.co.uk by gate.demon.co.uk id aa10518; 20 May 94 9:38 GMT-60:00 Received: from jh01sg.demon.co.uk by post.demon.co.uk id aa14049; 20 May 94 9:38 GMT-60:00 Received: by JH01SG (920330.SGI/zeneca.jf.30Nov93) for mullier id AA07408; Fri, 20 May 94 09:35:29 +0100 From: "Graham W. Mullier" Message-Id: <9405200835.AA07408@JH01SG> Subject: Is anyone using 8-bit Indys for modelling? To: chemistry@ccl.net Date: Fri, 20 May 1994 09:35:29 +0000 (BST) Cc: "Graham W. Mullier" X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1037 Dear netters, We are thinking of buying an SG Indy with base-level graphics (i.e. 8-bit) to supplement the other workstations we have. We don't think we need blistering 3-D graphics performance with this machine because we already have an Indigo2 Extreme to do the more complex work for us. We want to be able to run Sybyl, plus perhaps the CSD graphical interface, Spartan and Oxford Molecular's Cameleon. With Sybyl we would be using it mostly for small-molecule stuff plus some molecular spreadsheet work. Our problem is that we haven't been able to see a demo machine yet, and hence we can't decide whether the 8-bit graphics will be good enough for our purposes. SO: do any of you have experience of a base-level Indy? What's the minimum specification that we should be looking at, in your opinion? I'll summarise responses to the list (assuming I get any... 8-). Thanks in advance. Graham Mullier - mullier@jh01sg.demon.co.uk Computational chemistry group, Zeneca Agrochemicals, Jealott's Hill, UK. From perkins@tc4.fi.ameslab.gov Fri May 20 09:57:11 1994 Received: from ISUMVS.IASTATE.EDU for perkins@tc4.fi.ameslab.gov by www.ccl.net (8.6.4/930601.1506) id JAA22656; Fri, 20 May 1994 09:36:55 -0400 Received: from 147.155.30.14 by ISUMVS.IASTATE.EDU; Fri, 20 May 94 08:36:35 CDT Received: by tc4.fi.ameslab.gov (920110.SGI/920502.SGI.AUTO) for @isumvs.iastate.edu:chemistry@ccl.net id AA04517; Fri, 20 May 94 08:35:39 -0500 Date: Fri, 20 May 94 08:35:39 -0500 From: perkins@tc4.fi.ameslab.gov (Leslie S. Perkins) Message-Id: <9405201335.AA04517@tc4.fi.ameslab.gov> To: chemistry@ccl.net Subject: CRYSTAL92 Dear colleagues, I am searching for a program which can be used to study bulk and surface systems. It is my understanding that the program CRYSTAL92 would be suitable for my needs. Would any of you have any information on this program? Thanks in advance. Leslie S. Perkins %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Leslie S. Perkins Iowa State University - Department of Chemistry 302 Wilhelm Hall Ames Laboratory - DOE Iowa State Univ. email: perkins@iastate.edu Ames,IA 50011 voice: (515)294-5157 fax: (515)294-5204 From hskim@magnet.fsu.edu Fri May 20 10:07:14 1994 Received: from magnet.fsu.edu for hskim@magnet.fsu.edu by www.ccl.net (8.6.4/930601.1506) id JAA22810; Fri, 20 May 1994 09:39:46 -0400 Received: from [146.201.225.115] (marshallcad1mac.magnet.fsu.edu) by magnet.fsu.edu (4.1/25-eef) id AA14610; Fri, 20 May 94 09:40:17 EDT Date: Fri, 20 May 94 09:40:17 EDT Message-Id: <9405201340.AA14610@magnet.fsu.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: hskim@magnet.fsu.edu (Hyun Sik Kim) Subject: Spectrum Analysis Does Anyone have information about SPECTRUM ANALYSIS. I am looking for the peak finding algorithm. I planned to make the general spectrum analysis (FT) software using THINK C compiler in Mac. Is there the source code ("C") of any spectrum analysis availabe or reference about spectrum analysis and peak finding method? I am a just beginner and I need any information about spectrum analysis. Thank you! ********************************************** Hyun Sik Kim National High Magnetic Field Laboratory Florida State University 1800 East Paul Dirac Drive P.O. Box 4005 Tallahassee, FL 32306-4005 Tel: 904-644-1098 Fax: 904-644-0867 E-mail: ********************************************** From Patrick.Bultinck@rug.ac.be Fri May 20 10:14:54 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.4/930601.1506) id JAA23091; Fri, 20 May 1994 09:44:50 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA19076 (5.67b/IDA-1.5 for ); Fri, 20 May 1994 15:43:59 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA15612; Fri, 20 May 94 15:41:03 +0200 Date: Fri, 20 May 1994 15:41:02 +0200 (MET DST) From: Patrick Bultinck Subject: Summary on symmetry, part two To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 5029 Netters, A few weeks ago I started a discussion on the use of symmetry for optimizations. I got quite a lot of answers... and at the time I sent the CCl a summary I clearly stated that if any more answers were to reach me, I would send an appendix to the net. Patrick, University of Ghent, Belgium So here it is : Dear Netters, We have seen lots of symmetry related messages. It seems to me there are some confusions regarding using symmetry in calcualtions. IMHO, to use symmetry or not is totally intuitively-based decision. There is no a priori reason to prove that symmetric or asymmetric geometry should be minimum or not. But chemical sense (VSEPR rules based) always favors to start from symmetric geom. Take TiCl4 (or simply CH4) as an example, it makes little sense to start from C1 symmetry, though you'll get to Td geom eventually and costly. As molecules are bigger and more complicated, using symmetry is always a good starting point. Though high symmetry geom might not be minimum, it also gives us certain info anout the structure. The example is MoH6 which is not Oh structure! For some multi-well potential surfaces, even you start from C1 symmetry, there is no guarrantee you'll reach a global minimum. Therefore using lower symmetry is not a good starting point, unless your intuition tells you to do so (how from the beginning? I don't know :-) There are some confusions about minimum (saddle point) and stationary point. We all refer these terms to OPTIMIZED structure, not randomly drawn structure. Using any symmetry constraint, you can always get to a stationary point (counter-examples? I'd like to hear one :-), meaning you can always optimize it to a point where all gradients vanish (within a given threshold). But the stationary point may not be a minimum. At times you have to break or lower symmetry to reach a minimum (after you are sure >from a freq. calcn.) All in all, computational chemistry is still chemistry. Do whatever makes chemical sense. Happy computing... -------- _ Tang, Huang _| ~- Chem. Dept, U. of Houston \, _} Houston, Texas 77204-5641 \( e-mail: tang@kitten.chem.uh.edu phone: (O) (713) 743-3269 Apropos the recent discussion on symmetry and stationary points: With the exception of Jahn-Teller systems, if the symmetry of the wavefunction is the same as that of the nuclear coordinates, then, for an appropriate set of coordinates, there will always exist a stationary point. That is easy to prove from symmetry theory. Jahn-Teller systems are special - for such systems there cannot be a stationary point, and a distorting force will exist which will lower the symmetry. If a center of symmetry exists, that will be preserved under the distortion. Of more interest are systems for which the wavefunction does NOT have the symmetry of the nuclear coordinates, particularly in low-symmetry systems (to avoid confusion due to Jahn-Teller considerations). An example of such a system is fluoroethylene, forced into a twisted Cs symmetry (the plane of the CH2 being perpendicular to that of the CHF). If the symmetry of the wavefunction is forced to be Cs, then the energy of the system will be much higher than if the wavefunction is unconstrained. Conventionally, by a self-consistent field, we mean that the electronic energy is an irreducible minimum. Given this, it follows that the forces due to the electronic structure at self-consistency will not reflect Cs symmetry (Obviously they will be C1). In that case, there cannot exist a stationary point in the Cs symmetry. This does not invalidate the Jahn-Teller effect. It is only a logical extension. To see how, consider a Jahn-Teller system such as singlet D2d ethylene. Under the Jahn-Teller theorem, a distortion of the wave-function from D2d symmetry lower the energy. The extension consists of simply making the minimal disturbance to the system so as to destroy the high symmetry, but not enough to affect the energetics too much. In such a case (C2H3F being an example), the distorting force will still exist. Jimmy Stewart Dear Dr. Stewart: It is somewhat strange to read your message about stationary points and the Jahn-Teller effect, as if the problem has not been studied for many years by many authors and several books were not published. You may not be aware of all thes e publications and, apparently you are not alone; this is why I refer you to the book of R.Englman and to my book with V.Polinger (Springer, N.Y., 1989) where this and many other related problems are considered in detail. Regards, Isaac-- * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Isaac B. Bersuker | E-mail: Dept. of Chemistry | cmao771@charon.chpc.utexas.edu Univeristy of Texas at Austin | Vox: (512) 471-4671 Austin, TX 78712 | Fax: (512) 471-8696 * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * From mizan@engin.umich.edu Fri May 20 10:55:57 1994 Received: from rz.engin.umich.edu for mizan@engin.umich.edu by www.ccl.net (8.6.4/930601.1506) id KAA23995; Fri, 20 May 1994 10:00:26 -0400 Received: (mizan@localhost) by rz.engin.umich.edu (8.6.8/8.6.4) id KAA15488 for CHEMISTRY@ccl.net; Fri, 20 May 1994 10:00:25 -0400 Date: Fri, 20 May 1994 10:00:25 -0400 From: "Tahmid I. Mizan" Message-Id: <199405201400.KAA15488@rz.engin.umich.edu> To: CHEMISTRY@ccl.net Subject: SUN vs HP workstations Hi Netters, I am considering buying one of the following workstations: 1) HP model 712/60 32MB main memory 60MHz PA-RISC7100LC processor 2) SUN SPARCSTATION 20 model 50 32MB main memory 50 MHz supersparc processor I will be using the workstations primarily for MD simulations. Does anyone have any ideas about how these machines compare in terms of speed and ability to load large programs (large memory requirements) ? I would appreciate comments, experience, anecdotes etc. Thanks Tahmid Mizan University of Michigan From jkl@ccl.net Fri May 20 11:56:01 1994 Received: from krakow.ccl.net for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id LAA29527; Fri, 20 May 1994 11:35:42 -0400 From: Jan Labanowski Received: from localhost for jkl@ccl.net by krakow.ccl.net (8.6.4/920428.1525) id LAA09383; Fri, 20 May 1994 11:35:40 -0400 Date: Fri, 20 May 1994 11:35:40 -0400 Message-Id: <199405201535.LAA09383@krakow.ccl.net> To: chemistry@ccl.net Subject: WWW form for CCL survey Cc: jkl@ccl.net Dear Netters, Dr. Alejandro Pisanty was very kind to agree to survey the list. I will appreciate very much if you answer the survey when it is officially released. It will make so much easier to decide about CCL future. To help you with filling this survey, I provided an WWW form: http://www.ccl.net/cgi-bin/survey It is only a draft, since the official questions are not ready yet. I tested it only under X-windows Mosaic and it is supporting all wizardry which is in this form. But, please try it with what you have, since I have no idea, if such thing will work under other HTTP readers. Please try it and think about this form also in a broader context: Some day, this is how we will be conducting exams, interviews, purchase orders, etc. Tell me what you think... Jan jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jay@elmer.acc.georgetown.edu Fri May 20 12:04:11 1994 Received: from axp1.acc.georgetown.edu for jay@elmer.acc.georgetown.edu by www.ccl.net (8.6.4/930601.1506) id LAA28526; Fri, 20 May 1994 11:16:57 -0400 From: Received: from elmer.acc.georgetown.edu by guvax.acc.georgetown.edu (PMDF V4.2-11 #5850) id <01HCK6IV2BNK8WYRDO@guvax.acc.georgetown.edu>; Fri, 20 May 1994 11:16:20 EDT Received: by elmer.acc.georgetown.edu; id AA08151; Fri, 20 May 1994 11:04:16 -0400 Date: Fri, 20 May 94 11:04:13 +28716 Subject: MOPAC93 port to OpenVMS AXP? To: chemistry@ccl.net Message-id: <9405201504.AA08151@elmer.acc.georgetown.edu> Content-transfer-encoding: 7BIT X-Mts: smtp Hello, all: I have been given the project of porting Mopac 93 from the regular SUN platform to OpenVMS AXP v1.5. There were a couple of tasks which had to be completed before the whole system could be compiled, namely: 1) rewrite the date and time routines 2) rewrite the cpu time counter Both of these were quite small tasks and I think that I have done them pretty well. During compilation, no errors are encountered. However, during runtime with a very simple test file (taken from page 12 of the manual), the following floating point error occurs: %SYSTEM-F-HPARITH, high performance arithmetic trap, Imask=00000000, Fmask=00002000, summary=04, PC=00246980, PS=0000001B -SYSTEM-F-FLTDIV, arithmetic trap, floating/decimal divide by zero at PC=00246980, PS=0000001B %TRACE-F-TRACEBACK, symbolic stack dump follows .. I have heard a rumor that using the right fortran compiler options will get rid of that error without any further coding. Has anyone successfully compiled Mopac 93 on OpenVMS AXP? If so, what method did you use to compile the system? Thanks in advance for any help you all can provide. I will post a summary if sufficient interest exists. Respectfully, Jay Whittle Systems Analyst/Operator Georgetown University Academic Computer Center [(202) 687-6096] From Patrick.Bultinck@rug.ac.be Fri May 20 12:11:53 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.4/930601.1506) id LAA29473; Fri, 20 May 1994 11:34:44 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA00524 (5.67b/IDA-1.5 for ); Fri, 20 May 1994 17:34:08 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA19954; Fri, 20 May 94 17:31:11 +0200 Date: Fri, 20 May 1994 17:31:10 +0200 (MET DST) From: Patrick Bultinck Sender: Patrick Bultinck Reply-To: Patrick Bultinck Subject: rules of thumb in optimiz. To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Length: 2134 Dear netters, As you may have seen in my other message, I have sent an appendix to the summary on the use of symmetry in optimizations of molecular geometries. As became clear soon after I sent my original question there is no real conclusive answer that is superb to another. Another thing I would like to know, since I have to do quite some extensive optimizations is on the use of the initial Hessian. As most of you will know there is a big dependance for the number of required steps in an optimization (and so CPU-time) on the value of the initial Hessian (energy second derivative matrix). This is pointed out by e.g. Schlegel in Ab Initio methods in Quantum Chemistry, p 249 in Advances in chemical physics, LXVII (1987) p.249. He states (and this will be no suprise for you) that "an accurate initial estimate initial estimmate of the second derivative matrix can improve the rate of convergence significantly ...". Now what better initial Hessian than the one computed analytically or numerically for the starting geometry. Another possibility would be to use the one calculated at a lower level (of theory or basis set). This is possible through the fact that hessians are always 3N*3N (N=number af atoms). Another widely used one is to use some sort of positive diagonal matrix that will be updated during the optimization, so that the number of steps is exceeded significantly, but no initial hessian has to be calculated. My question is simple, What is the opinion of the more experienced quantum chemists on the use of different approaches to find an initial hessian ? (a summary will be sent, so that all netters can hear all sorts of opinions... like last time) Are there any simple rules of thumb that will approximately tell you what will be the relative time needed for the computation of the Hessian relative towards the number of steps it will require to find a half-good initial Hessian starting from e.g. a positive definite diagonal matrix ? (given basis set and number of atoms). Hoop I havnt tijped to manny erreurs in my massage... Patrick, University of Ghent, Belgium. From evaldera@inti.ivic.ve Fri May 20 12:56:37 1994 Received: from inti.ivic.ve for evaldera@inti.ivic.ve by www.ccl.net (8.6.4/930601.1506) id MAA02193; Fri, 20 May 1994 12:20:31 -0400 Received: by inti.ivic.ve (AIX 3.2/UCB 5.64/4.03) id AA16296; Fri, 20 May 1994 12:16:07 +0100 Date: Fri, 20 May 1994 12:16:07 +0100 From: evaldera@inti.ivic.ve (Elmer Valderrama) Message-Id: <9405201116.AA16296@inti.ivic.ve> To: CHEMISTRY@ccl.net Subject: Hardness-Softness Hi, Netters I would like to know if there is available over the net a sort of report on calcns made on these atomic properties... Any tip is welcome, Elmer Valderrama IVIC - Venezuela From vijaya@chem.psu.edu Fri May 20 13:04:41 1994 Received: from psuvax1.cse.psu.edu for vijaya@chem.psu.edu by www.ccl.net (8.6.4/930601.1506) id MAA02455; Fri, 20 May 1994 12:25:35 -0400 Received: from portal.chem.psu.edu ([128.118.30.200]) by psuvax1.cse.psu.edu with SMTP id <292832>; Fri, 20 May 1994 12:25:19 -0400 Received: from xeno.chem.psu.edu by portal.chem.psu.edu (AIX 3.2/UCB 5.64/RS6000-Server-1.0) id AA16814; Fri, 20 May 1994 12:25:44 -0400 Received: by xeno.chem.psu.edu (AIX 3.2/UCB 5.64/Client-1.0) id AA19763; Fri, 20 May 1994 12:25:32 -0400 Date: Fri, 20 May 1994 12:25:32 -0400 From: vijaya@chem.psu.edu Message-Id: <9405201625.AA19763@xeno.chem.psu.edu> To: CHEMISTRY@ccl.net, mizan@engin.umich.edu Subject: Re: CCL:SUN vs HP workstations Hi We also do MD simulations mainly in our group. We are in the process of obtain some new computers. We already have one HP 700 series. There is no doubt it did quite well in the last two years. But for the new one that we plan to buy we choose SUN SPARCSTATION. The new SPARCs have got two processors and if you have two jobs running you will really appreaciate the performance. But for memory most of the things dont require more than 32MB, however if you can upgrade it to 64MD (MB) you will be comfortable. Before buying you can always do some test runs on their machines I guess. That's what we did atleast. vijaya@chem.psu.edu From og845%carbon.pnl.gov@pnlg.pnl.gov Fri May 20 13:55:58 1994 Received: from pnl.gov for og845%carbon.pnl.gov@pnlg.pnl.gov by www.ccl.net (8.6.4/930601.1506) id NAA04512; Fri, 20 May 1994 13:03:57 -0400 Received: from carbon.pnl.gov by pnl.gov (PMDF V4.2-15 #4032) id <01HCK3X3LN5S00084D@pnl.gov>; Fri, 20 May 1994 10:02:18 PDT Received: by carbon.pnl.gov (4.1/SMI-4.1) id AA16821; Fri, 20 May 94 10:03:32 PDT Date: Fri, 20 May 1994 10:03:31 -0700 (PDT) From: og845%carbon.pnl.gov@pnlg.pnl.gov (Edoardo Apra) Subject: Re: CCL:CRYSTAL92 In-reply-to: <9405201335.AA04517@tc4.fi.ameslab.gov> from "perkins@tc4.fi.ameslab.gov" at May 20, 94 08:35:39 am To: perkins@tc4.fi.ameslab.gov Cc: chemistry@ccl.net Message-id: <9405201703.AA16821@carbon.pnl.gov> Content-transfer-encoding: 7BIT Edoardo Apra` - PNL - Battelle Blvd - Richland, WA 99352, MS K1-96 Tel +1-509-375-6760 Fax +1-509-375-6631 X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 604 > > > Dear colleagues, > > I am searching for a program which can be used to study bulk and surface > systems. It is my understanding that the program CRYSTAL92 would be > suitable for my needs. Would any of you have any information on this > program? > > Thanks in advance. > > Leslie S. Perkins CRYSTAL92 is a periodic Hartree-Fock program that can be used to study crystalline solids, slabs and polymers. To obtain a copy of the program you have to contact Carla Roetti E-mail: CRYSTA92@itocsivm.csi.it (BITNET: CRYSTA92@itocsivm) FAX no. +39-11-6690957 Edoardo Apra` From psubram@Texaco.COM Fri May 20 15:56:00 1994 Received: from Texaco.COM for psubram@Texaco.COM by www.ccl.net (8.6.4/930601.1506) id PAA11828; Fri, 20 May 1994 15:08:51 -0400 Received: by Texaco.COM (4.1/SMI-4.1) id AA26181; Fri, 20 May 94 14:08:38 CDT Date: Fri, 20 May 94 14:08:38 CDT From: psubram@Texaco.COM (Palavo Subramanian) Message-Id: <9405201908.AA26181@Texaco.COM> To: chemistry@ccl.net Subject: Bond strengths Hi netters, Given a molecule(organic) what is the best way to compute the bond strengths ?. I have MOPAC6.0. I calculated the energy contribution of each atom pair, but I am not sure if this is correct. Thanks for your help, P.S. Subramanian From hugo_villar@trpntech.com Fri May 20 16:56:00 1994 Received: from netcomsv.netcom.com for hugo_villar@trpntech.com by www.ccl.net (8.6.4/930601.1506) id QAA15453; Fri, 20 May 1994 16:14:48 -0400 Received: from trpntech.com by netcomsv.netcom.com with UUCP (8.6.4/SMI-4.1) id NAA17513; Fri, 20 May 1994 13:06:33 -0700 Message-Id: <199405202006.NAA17513@netcomsv.netcom.com> Date: 20 May 1994 12:46:02 -0800 From: "Hugo Villar" Subject: New Book Announcement To: "CCL LIST" New Book Announcement JAI Press is editing a new series entitled Advances in Computational Biology. I believe it can be of interest to some of the readers of the CCL. The first volume is in print. Volume 1 Contents include: Fluctuations in the Shape of Flexible Macromoleules by G.A. Arteca Modeling Nucleic Acids: Fine Structure, Flexibility and Conformational Transitions by R. Lavery Molecular Modeling: An essential Component in the Structure Determination of Oligosaccharides and Polysaccharides. by S. Perez, A. Imberty and J.P. Carver. Hydration of Carbohydrates as seen by Computer Simulation by J.R. Grigera Studies of Salt Peptide Solutions: Theoretical and Experimental Approaches by G.E. Marlow and B. Montgomery Pettitt. The chapters are written not as much as reviews of the fields, but more as critical, personal or tutorial perspectives on the subject matters. INQUIRIES: JAI Press, INC. US (203) 661-7602 FAX: (203) 661-0792 UK FAX +44 81 943-9317 Hugo O. Villar From raman@bioc01.uthscsa.edu Fri May 20 19:56:02 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.4/930601.1506) id TAA18547; Fri, 20 May 1994 19:47:38 -0400 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Fri, 20 May 1994 18:49:54 -0500 (CDT) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA01542; Fri, 20 May 94 18:48:02 CDT From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9405202348.AA01542@bioc01.uthscsa.edu> Subject: Optimization... To: chemistry@ccl.net Date: Fri, 20 May 1994 18:47:59 -0500 (CDT) X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 974 Dear Netters: Are you aware of public domain code for fast optimization without involving derivatives? I have a need for curve fitting in a a multivariate problem and the regular non-linear least squares (Levenberg-Marquardt) approach is too slow. Cheers -raman -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From jkl@ccl.net Fri May 20 23:56:05 1994 Received: from hawkeye.ccl.net for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id XAA20454; Fri, 20 May 1994 23:47:26 -0400 From: Jan Labanowski Received: from localhost for jkl@ccl.net by hawkeye.ccl.net (8.6.4/920428.1525) id XAA23589; Fri, 20 May 1994 23:47:26 -0400 Date: Fri, 20 May 1994 23:47:26 -0400 Message-Id: <199405210347.XAA23589@hawkeye.ccl.net> To: chemistry@ccl.net Subject: Re: Optimization... Forwarding: Mail from 'Jan Labanowski ' dated: Fri, 20 May 1994 23:46:28 -0400 Cc: jkl@ccl.net Raman, For fitting anything without derivatives, you may try to use a program "fit", based on SIMPLEX which I grabbed from Yale once. It is in CCL archives on infomeister in: /pub/chemistry/software/fit-any-function How to get to archives is in the footnote of every CCL message. Jan jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET