From chemistry-request@ccl.net Thu Jan 23 09:22:18 1992 Date: Wed, 22 Jan 92 19:45:24 -0500 From: rrk@iris3.chem.fsu.edu (Randal R. Ketchem) To: chemistry@ccl.net Subject: Cambridge email server? Status: R Does an email server exist for Cambridge data, specifically xray structure parameters for Tryptophan including a reference? +------------------------------------------------------------------------+ | Randal R. Ketchem Internet: rrk@sb.fsu.edu | | Institute of Molecular Biophysics BitNet: rrk@fsu.bitnet | | Florida State University | | Tallahassee, FL 32306-3006 | | 904.644.7798 | | | | Celebrate Freedom, Read a Banned Book. | | 1984 by George Orwell | +------------------------------------------------------------------------+ From jkl@ccl.net Thu Jan 23 11:31:32 1992 To: chemistry@ccl.net Subject: Your discoordinator is back. Date: Thu, 23 Jan 92 11:25:51 EST From: jkl@ccl.net Status: R Your coordinator speakin' I am back from Poland. Do not ask me how was it... Fine, is the official answer. Now, I can see that some people are braking the rules of the list. Nu... Nu... Before you post something, PLEASE READ THE HELP FILE. How to get the help file? 1. Send a one line message to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET: send help from chemistry 2. Use anonymous ftp: %ftp kekule@ccl.net (or ftp 128.146.36.48) Login id: anonymous Password: your e-mail address ftp> cd pub/chemistry ftp> ascii ftp> get help ftp> quit Do not resend your messages! You usually do not get a copy of what you post, unless you put explicit Cc to yourself. Jan Labanowski jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Thu Jan 23 12:01:01 1992 Date: Thu, 23 Jan 1992 12:00:56 -0500 From: jkl@ccl.net To: chemistry@ccl.net Subject: Graphing on MAC Status: R Forwarding to the list. Answer to igorl@ncsa.uiuc.edu ---------- Begin Forwarded Message ---------- >From igorl@ncsa.uiuc.edu Thu Jan 23 11:55:57 1992 Date: Thu, 23 Jan 1992 10:53:40 -0600 To: chemistry-request@ccl.net From: igorl@ncsa.uiuc.edu (Igor Livshits) Good morning, One of our students has multiple sets of data similar ot the following: first titration second titration mL HCl pH and mL HCl pH 0.00 5.20 0.00 5.70 0.05 2.30 0.05 4.00 0.10 2.00 0.20 3.40 0.15 1.85 0.25 3.30 0.20 1.70 0.30 2.90 etc. She wants to graph these on the same graph (for comparison). Is there a Macintosh program or a set of macros for a Macintosh spreadsheet that will allow her to normalize the x-axis values (HCl) to equal intervals for both sets and then place both curves on the graph using the normalized values? The standard programs I tried (Excel, KaleidaGraph, CricketGraph, and the like) either completely ignored that the x-axis consisted of numbers and not labels or were not able to consolidate the tow datasets because they did not share a common x-axis set. We did not spend too much time working with these, so we may have missed an apsect of those programs. We do not want to spend too much time writing macros or small programs to crunch for us. We are looking for a ready-made solution. Thank you for all you help. ----------- End Forwarded Message ----------- From chemistry-request@ccl.net Thu Jan 23 13:49:32 1992 Date: Thu, 23 Jan 1992 13:24 EST From: "DOUGLAS A. SMITH" Subject: looking for A. Rossi To: chemistry@ccl.net Status: R I am looking for a phone number or email address for Angelo Rossi of IBM. Doug Smith 419-537-4033 voice fax0236@uoft02.utoledo.edu From chemistry-request@ccl.net Thu Jan 23 13:49:43 1992 Date: Thu, 23 Jan 92 19:07:35 CET From: Norman Fahrer Subject: SEARCH : diag.routine for compl.symmetr.matrices NOT hermitian To: computational chemistry list Status: R Hallo all over the world, I very urgently need a diagonaliziation routine which is designed especially for Complex SYMMETRIC Matrices which are NOT hermitian. Ordinary libraries like IMSL only offer diag. routines for General Complex Matrices and the symmetry is not exploited in order to save memory. We WANT TO SAVE MEMORY and therefor need a routine which takes advantage of the symmetry. The matrices which we want to diagonalize result from the application of COMPLEX SCALING (or complex rotational method) to a Hamiltion of a molecular problem. A method frequently applied in physical chemistry in order to detect resonance states. Would you please be so kind as to send us either a program or some information which helps the problem. Thanks very much indeed. From chemistry-request@ccl.net Thu Jan 23 13:53:27 1992 Date: 23 Jan 92 11:22:00 MDT From: "1811 Cahill, Paul A." Subject: Draw programs for MacIntosh??? To: "chemistry" Status: R I'm looking for a prorgram to display electron density maps (similar to the DRAW and DENSITY) programs on a MacIntosh. I've reviewed postings to this list and didn't find anything immediately applicable. I've thought of a couple of ways of doing this: (1) Using Mathematica to handle the graphics and writing my own "Notebook" (2) Finding some sort of X-Windows driver for the Mac which might allow me to use a program developed for the SGI, etc. The Mac does seem to be a reasonable platform for MOPAC calculations. I'm using a 68040 accelerator card in a Mac IIci with 68 Mb of ram. Full geom opts of molecules with 40-60 atoms (EF XYZ PM3 keywords) requires 1-2 days each (the board is rated at 3.5MFLOPS and 20 MIPS). Not great, but a real improvement over the Mac IIci with only a cache card (3.9 x slower). Any EASY solutions will be contemplated - I'll even pay for the software!! Thanks. Paul Cahill Sandia National Labs -- Chemistry of Organic Materials Division 1811 Albuquerque, NM From chemistry-request@ccl.net Thu Jan 23 14:53:59 1992 Date: Thu, 23 Jan 1992 13:00:13 -0600 To: chemistry@ccl.net From: igorl@ncsa.uiuc.edu (Igor Livshits) Subject: Graphing Status: R Many thanks to Leslie Hull of Union College (HULLL@UNION.BITNET) for the clue with Cricket Graph. I plotted the first set of data. Then, having the graph window selected, I plotted the second set of data as an overlay. Everything is great! Thank you to all who responded. Igor From chemistry-request@ccl.net Thu Jan 23 15:03:15 1992 Date: Thu, 23 Jan 92 14:37:38 EST From: sar@linus.rtpnc.epa.gov To: chemistry@ccl.net Subject: draw programs for the mac... Status: R >I'm looking for a prorgram to display electron density maps (similar to >the DRAW and DENSITY) programs on a MacIntosh. I've reviewed postings to >this list and didn't find anything immediately applicable. I've thought >of a couple of ways of doing this: >(1) Using Mathematica to handle the graphics and writing my own "Notebook" >(2) Finding some sort of X-Windows driver for the Mac which might allow me > to use a program developed for the SGI, etc. >... I know of one place where you can find good programs (for more general purposes, but can be applied to density maps), the place is NCSA STG Public Domain Software. The address is : ftp.ncsa.uiuc.edu (128.174.20.50) log in by enetring anonymous for the name enter your e-mail address for password and get the README.FIRST to transfer the instructions. They have programs such as : NCSA Image, NCSA Contours for the Mac, NCSA ImageTool for Sun, NCSA X Image for the X Window System, etc.. good luck, Ruben Venegas, sar@linus.rtpnc.epa.gov From chemistry-request@ccl.net Thu Jan 23 16:35:53 1992 Date: Thu, 23 Jan 1992 16:15 EST From: Suresh Subject: Graphics software to draw organic molecules To: chemistry@ccl.net Status: R I am wondering if there is a program similar to CHEMDRAW that runs on IRIS. If such a program exists I would like to know if it is available via anonymous ftp. Thanks. Suresh From chemistry-request@ccl.net Thu Jan 23 16:38:31 1992 Date: Thu, 23 Jan 92 16:14:33 -0500 From: rrk@iris3.chem.fsu.edu (Randal R. Ketchem) To: chemistry@ccl.net Subject: Fortran libraries Status: R This seems to be a subject that would be of interest to all who are not aware of this service. This is in response to: >Hallo all over the world, >I very urgently need a diagonaliziation routine which is designed >especially for Complex SYMMETRIC Matrices which are NOT hermitian. >Ordinary libraries like IMSL only offer diag. routines for General >Complex Matrices and the symmetry is not exploited in order to save >memory. We WANT TO SAVE MEMORY and therefor need a routine which >takes advantage of the symmetry. >The matrices which we want to diagonalize result from the application >of COMPLEX SCALING (or complex rotational method) to a Hamiltion of >a molecular problem. A method frequently applied in physical chemistry >in order to detect resonance states. I'm not sure if this will help the above situation, but it's worth a shot. To get the list of Fortran libraries, such as eispack: mail netlib@ornl.gov Subject: index send index ^D Another good message would be: send help +------------------------------------------------------------------------+ | Randal R. Ketchem Internet: rrk@sb.fsu.edu | | Institute of Molecular Biophysics BitNet: rrk@fsu.bitnet | | Florida State University | | Tallahassee, FL 32306-3006 | | 904.644.7798 | | | | Celebrate Freedom, Read a Banned Book. | | 1984 by George Orwell | +------------------------------------------------------------------------+ From chemistry-request@ccl.net Thu Jan 23 19:25:03 1992 Date: Thu, 23 Jan 92 14:01:57 -0800 From: jev@chem.ucla.edu (Jayasankar Variyar) To: chemistry@ccl.net, rrk@iris3.chem.fsu.edu Subject: Re: Fortran libraries Status: R Hi, the eispack libraries do not have routines for diagonalizing complex, symmetric matirces. You may be better of looking at the software provided by Cullum and Willoughby. This uses a Lancos gradient method, and the software was under development, when I last looked at it.(which was two years ago.) good luck jay From chemistry-request@ccl.net Thu Jan 23 20:42:39 1992 Date: Thu, 23 Jan 92 17:23:48 CST From: schneid@csrd.uiuc.edu (David John Schneider) To: FANO@ibm.ruf.uni-freiburg.de Subject: SEARCH : diag.routine for compl.symmetr.matrices NOT hermitian Status: R Norman, I have a Lanczos-QL diagonalization code which has extensively been used for complex symmetric (non-Hermitian) matrices arising in magnetic resonance problems. From my reading, it appears that the code should also be usable for complex-scaling problems, if the resulting matrix is sparse and only a small number of extreme eigenvalues are required. Let me know if you are interested in my code. Dave Schneider University of Illinois at Urbana-Champaign Center for Supercomputing Research and Development 317 Talbot Laboratory 104 S. Wright Street Urbana, IL 61801 phone : (217) 244-0055 fax : (217) 244-1351 E-mail: schneid@csrd.uiuc.edu ------------------------------------------------------------------------ Date: Thu, 23 Jan 92 19:07:35 CET From: Norman Fahrer Sender: chemistry-request@ccl.net Precedence: bulk Hallo all over the world, I very urgently need a diagonaliziation routine which is designed especially for Complex SYMMETRIC Matrices which are NOT hermitian. Ordinary libraries like IMSL only offer diag. routines for General Complex Matrices and the symmetry is not exploited in order to save memory. We WANT TO SAVE MEMORY and therefor need a routine which takes advantage of the symmetry. The matrices which we want to diagonalize result from the application of COMPLEX SCALING (or complex rotational method) to a Hamiltion of a molecular problem. A method frequently applied in physical chemistry in order to detect resonance states. Would you please be so kind as to send us either a program or some information which helps the problem. Thanks very much indeed.