From ipcakc@vigyan.iisc.ernet.in Fri Apr 22 05:30:33 1994 Received: from relay1.UU.NET for ipcakc@vigyan.iisc.ernet.in by www.ccl.net (8.6.4/930601.1506) id FAA04334; Fri, 22 Apr 1994 05:28:15 -0400 From: Received: from iisc.ernet.in (via iisc.iisc.ernet.in) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwmsb18118; Fri, 22 Apr 94 05:28:09 -0400 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA20058; Fri, 22 Apr 94 14:24:53 EDT Received: by vigyan.iisc.ernet.in (smail2.3) id AA08237; 22 Apr 94 11:53:27 EST (Fri) To: CHEMISTRY@ccl.net Subject: Thanks Date: 22 Apr 94 11:53:27 EST (Fri) Message-Id: <9404221153.AA08237@vigyan.iisc.ernet.in> Dear Friends, Thanks a lot for the valuable information you given me regarding the frequencies along the surface. Many other people wrote to me after I posed this question and those all who wanted answers for my question, I will be posting them within a day. Thanks again, Friendly, V.Sreedhar, IPC, I.I.Sc., Bangalore - 560 012 - India. e-mail : ipcakc@ipc.iisc.ernet.in From cw@chemhp.chem.warwick.ac.uk Fri Apr 22 05:44:08 1994 Received: from violet.csv.warwick.ac.uk for cw@chemhp.chem.warwick.ac.uk by www.ccl.net (8.6.4/930601.1506) id EAA04065; Fri, 22 Apr 1994 04:54:54 -0400 Message-Id: <8429.199404220854@violet.csv.warwick.ac.uk> Received: from chemhp.chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id JAA08429; Fri, 22 Apr 1994 09:54:44 +0100 Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA16150; Fri, 22 Apr 94 10:02:42 +0100 From: Craig Wilson Subject: Re: CCL:Optimization convergence criteria in Gaussian 92 To: lim@rani.chem.yale.edu Date: Fri, 22 Apr 94 10:02:39 BST Cc: chemistry@ccl.net In-Reply-To: <9404220327.AA16052@rani.chem.yale.edu>; from "Dongchul Lim" at Apr 21, 94 11:27 pm Mailer: Elm [revision: 70.85] > > Dear Gaussian users: > Is there a way to loosen the optimization convergence criteria > in gaussian 92? I found OPT=TIGHT and OPT=VERYTIGHT to tighten > the criteria but I coundn't find the other way. > One of my SCRF jobs is running for weeks like below. > Should I just kill this and run a frequency job? > -DL Yes, there is a way to change the criteria 'by hand'. In your route card, insert an instruction which looks like : IOP(1/7)=N where the convergence criteria for rms force will be equal to 0.001/N and the criteria for rms displacement equal to 0.004/N. Default value for N=3 for the normal convergence criteria. I guess that the loosest possible criteria are obtained by setting N=1. I hope that helps. Craig Wilson From JEREMYW@num-alg-grp.co.uk Fri Apr 22 06:30:35 1994 Received: from ben.britain.eu.net for JEREMYW@num-alg-grp.co.uk by www.ccl.net (8.6.4/930601.1506) id GAA04815; Fri, 22 Apr 1994 06:26:32 -0400 Received: from num-alg-grp.co.uk by ben.britain.eu.net via JANET with NIFTP (PP) id ; Fri, 22 Apr 1994 11:26:21 +0100 Message-Id: <27763.9404221022@nags2.nag.co.uk> Received: from vax.nag.co.uk (nagvax) by nags2.nag.co.uk (4.1/UK-2.1) id AA27763; Fri, 22 Apr 94 11:22:05 BST Date: 22 Apr 94 11:26:00 WET From: JEREMY WALTON Subject: Chemistry modules in IRIS Explorer To: CHEMISTRY >> How can I find out about what tools are available >> using Exploerer for interfacing with Ab Initio and Semiempirical >> Programs. I have some "maps" which allow me to place molecules >> on screen and rotate them, and I have a mopac interface which I >> have not yet tried yet (I don't have mopac). I would like >> to (a) build Z-matrices or Coordinates for a molecule on screen >> (b) Look at Molecular Orbitals (From Gaussian and Columbus) Hi Chuck, IRIS Explorer 2.2 contains a number of modules in the EyeChem suite from Omer Casher and his colleagues which may help here. IRIS Explorer 2.2 is currently shipping from SGI, as part of IRIX 5.2. More specifically, here's part of the man page on EyeG92: This module reads the the data of a Gaussian 92 log file, determines the number of iterations, and builds a Chemistry Pyramid of the selected iteration. The connectivity is determined by a vdw radius test. This module also animates the iterations, useful for studying the progress of the calculation. Regarding the Z-matrix module, I don't know of one, but I don't think it'd be too hard to create one. Please contact me direct to discuss this further. Cheers, Jeremy -------------------------------------------------------------------------------- | Jeremy Walton nagjpw@vax.oxford.ac.uk | | The Numerical Algorithms Group Ltd, Oxford, UK jeremyw@nag.co.uk | | Tel: +44 865 511245 | | Fax: +44 865 310139 | -------------------------------------------------------------------------------- From bo@quimica.urv.es Fri Apr 22 08:30:40 1994 Received: from quimica.urv.es for bo@quimica.urv.es by www.ccl.net (8.6.4/930601.1506) id HAA05302; Fri, 22 Apr 1994 07:57:54 -0400 Received: by quimica.urv.es (AIX 3.2/UCB 5.64/4.03) id AA17605; Fri, 22 Apr 1994 13:58:26 -0500 Date: Fri, 22 Apr 1994 13:58:26 -0500 From: bo@quimica.urv.es (Carles Bo) Message-Id: <9404221858.AA17605@quimica.urv.es> To: chemistry@ccl.net Subject: RS/6000 software Hi Netters: We are looking for a package which should include : - a molecular editor - semiempirical and molecular mechanics methods, preferently including transition metals - a viewer of molecular properties in 2D/3D We know several products, such as Unichem from CRAY or Insight from Biosym, that runs on SGI, but we are interested in similar software for IBM RS/6000. What products should be interesting ??? What graphics processor would be necessary ??? Are there any public domain software ?? If not, what about academic prices ??? Please, send the answers directly to me. I will post a summary to the net. Thanks in advance, Dr. Carles Bo Departament de Quimica Universitat Rovira i Virgili 43005-Tarragona (SPAIN) e-mail : bo@quimica.urv.es From waller@thor.herl.epa.gov Fri Apr 22 09:30:36 1994 Received: from thor.herl.epa.gov for waller@thor.herl.epa.gov by www.ccl.net (8.6.4/930601.1506) id IAA05802; Fri, 22 Apr 1994 08:42:05 -0400 Received: by thor.herl.epa.gov (920330.SGI/1.34) id AA08264; Fri, 22 Apr 94 08:42:14 -0400 Date: Fri, 22 Apr 1994 08:42:14 -0400 (EDT) From: "Chris L. Waller" Subject: Re: CCL:XTERM To: DWARKNTH@ACFcluster.NYU.EDU Cc: CHEMISTRY@ccl.net In-Reply-To: <01HBFSFAJQMOHTTWSS@ACFcluster.NYU.EDU> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Digital New & Reviews recently published a comparison of a variety of X servers for Windows. Exceed/W, PC-Xware 1.0, Reflection X, Xosftware/32, and Xvision were included in the test. This report can be found in DN&R, November 22, 1993, pp.23-32. Chris ******************************************************************** *Chris L. Waller, Ph.D. PHONE 919-541-7976* *Research Chemist FAX 919-541-5394* *waller@thor.herl.epa.gov * *Pharmacokinetics Branch (MD-74) * *ETD/HERL/USEPA * *Research Triangle Park, NC 27711 * * * * Disclaimer: My opinions - not theirs... * ******************************************************************** From srheller@asrr.arsusda.gov Fri Apr 22 10:10:03 1994 Received: from asrr.arsusda.gov for srheller@asrr.arsusda.gov by www.ccl.net (8.6.4/930601.1506) id JAA06397; Fri, 22 Apr 1994 09:24:40 -0400 Message-Id: <199404221324.JAA06397@www.ccl.net> Date: 22 Apr 94 09:24:00 EDT From: "STEPHEN R. HELLER" Subject: Software for Review To: "chemed-l" cc: "chminf-l" , "chemistry" , "orgchem" 22 April, 1994 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. If you want to review a particular package please try to give me some (short) reason to choose you over another person. DO NOT SAY YOU WILL REVIEW ANYTHING I HAVE AVAILABLE. Messages with such replies are trashed! I have tried this approach for about the past three years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and 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 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 within 1-3 days 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 25 April, 1994 (Monday), as I am sure the software will be gone by then. I can be reached on Internet (SRHELLER@ASRR.ARSUSDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The packages I now have are: 1. ChemNameStru, version 1.2 for the IBM/PC (and runs under Windows). This is a chemical structure drawing program. The NameXpert module converts names to structures. 2. CHEMFORM, an IBM/PC (Windows) program to draw chemical structures. 3. BioAlmanac, a CD-ROM reference library containing biochemical information on proteins. It includes the NCBI GenBank, PIR, and SwissProt databases. It is an IBM/PC (Windows) based system. You need a CD-ROM reader to use this product! 4. Borland Office for Windows. Consists of Wordperfect 6.0, Quattro Pro, and Paradox. 5. ChemWindow 3.0 with the 13-CNMR module, from Softshell. 6. Chemistosh 3.3 (Mac) with the 13-CNMR module, from Softshell. From h8714031@hkuxa.hku.hk Fri Apr 22 14:30:38 1994 Received: from hkuxb.hku.hk for h8714031@hkuxa.hku.hk by www.ccl.net (8.6.4/930601.1506) id NAA11139; Fri, 22 Apr 1994 13:39:27 -0400 Received: by hkuxb.hku.hk (5.57/Ultrix3.0-C) id AA10641; Sat, 23 Apr 94 01:43:29 +0800 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9404221743.AA10641@hkuxb.hku.hk> Subject: About symmetry and electronic occupancy To: chemistry@ccl.net (Computational Chemistry) Date: Sat, 23 Apr 94 1:43:28 WST X-Mailer: ELM [version 2.3 PL0] Dear Netters, Suppose for a diatomic molecules with three unpair electrons in s,p and d (s=sigma, p=pi, d=delta ) molecular orbital with two electron up-spin and one down-spin. The 2-PI and 2-DELTA states can arise from these electron occunpancy, if I know which orbital the down-spin electron in, can I tell whether it is a 2-PI or 2-DELTA state. For example s p d (orbitals) (u: up-spin, d:down-spin) u u d => 2-PI? d u u => 2-DELTA? What is the electronic configuration for 2-PI for such case? Thanks for any information!! K.W. -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Tel:(852)-859-8909 Dept. of Chem., University of Hong Kong. FAX:(852)-857-1586 From jborn@triton.unm.edu Fri Apr 22 15:30:43 1994 Received: from triton.unm.edu for jborn@triton.unm.edu by www.ccl.net (8.6.4/930601.1506) id PAA12556; Fri, 22 Apr 1994 15:24:16 -0400 From: Received: by triton.unm.edu (Smail3.1.28.1 #5) id m0puQpi-0001CdC; Fri, 22 Apr 94 13:24 MDT Message-Id: Subject: Human Serum Albumin .ent file To: CHEMISTRY@ccl.net Date: Fri, 22 Apr 1994 13:24:13 -0600 (MDT) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 204 I am looking for a 3d structure of human serum albumin in the Brookhaven PDB (.ent) format. I have looked in the files in the Brookhaven FTP site and did not find this compound. Thanks Jerry L. Born From bkarlak@ren.onyx-pharm.com Fri Apr 22 15:32:47 1994 Received: from iserver.onyx-pharm.com for bkarlak@ren.onyx-pharm.com by www.ccl.net (8.6.4/930601.1506) id OAA12050; Fri, 22 Apr 1994 14:44:13 -0400 Received: from ren.onyx-pharm.com by iserver.onyx-pharm.com (5.67/1.37) id AA19263; Thu, 21 Apr 94 17:47:32 -0700 Received: by ren.onyx-pharm.com (920330.SGI/921111.SGI.AUTO) for @iserver.onyx-pharm.com:chemistry@ccl.net id AA03178; Thu, 21 Apr 94 17:46:24 -0700 Date: Thu, 21 Apr 94 17:46:24 -0700 From: bkarlak@ren.onyx-pharm.com (Brian Karlak) Message-Id: <9404220046.AA03178@ren.onyx-pharm.com> To: chemistry@ccl.net Subject: Mol to GIF? Does anyone out there know of any package (hopefully public domain) that will _batch_ convert files from SMILES or MOL format into a 2-D .GIF, .PICT or .TIFF files on a SGI platform? A utility that can batch convert PostScript to GIF/PICT/etc would do just as well. Thanks! Brian Karlak Onyx Pharmaceuticals (who, by the way, is tired of telling aging boomers why twentynothings just don't care about Kurt Cobain.) "For I am a cat, and since when has a cat given anyone a straight answer?" From tgm@SSD.intel.com Fri Apr 22 15:33:55 1994 Received: from SSD.intel.com for tgm@SSD.intel.com by www.ccl.net (8.6.4/930601.1506) id PAA12507; Fri, 22 Apr 1994 15:21:31 -0400 Received: from forseti.SSD.intel.com by SSD.intel.com (4.1/SMI-4.1) id AA24918; Fri, 22 Apr 94 12:20:59 PDT Received: by forseti.SSD.intel.com (4.1/SMI-4.1) id AA09082; Fri, 22 Apr 94 12:20:55 PDT Date: Fri, 22 Apr 94 12:20:55 PDT From: "Timothy G. Mattson" Message-Id: <9404221920.AA09082@forseti.SSD.intel.com> To: CHEMISTRY@ccl.net Subject: CFP: Parallel Comp Chem symposium SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This workshop will review the practice of computational chemistry on parallel computers. Papers are solicited that deal with any aspect of using parallel or distributed computers to solve chemistry problems. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society in San Diego, CA. While several invited papers are planned, there should be plenty of room for additional speakers as well. I need 150 word abstracts no later than October 15, 1994. To help with planning, however, I need to know by the end of July if you plan to submit an abstract. Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com From DSMITH@uoft02.utoledo.edu Fri Apr 22 15:34:39 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id PAA12625; Fri, 22 Apr 1994 15:29:23 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #5345) id <01HBHB5XL3IO0002VI@UOFT02.UTOLEDO.EDU>; Fri, 22 Apr 1994 15:29:16 EST Date: Fri, 22 Apr 1994 15:29:15 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: depreciation schedule of computer equipment - summary To: chemistry@ccl.net Message-id: <01HBHB5XLD6A0002VI@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT My original posting: Can anyone tell me if there is a generally accepted (i.e. by CPAs) depreciation schedule for computer workstations? Is there a general rule of thumb which can be used? In particular, I am curious about Apollo DN4500 workstations (which ran using the Motorola 68030 chip). If these were obtained in early 1989, what would be their worth 3,4, and 5 years later (assuming they were in good, working condition)? How does one calculate worth if certain components were inoperable and not repairable? Doug Douglas A. Smith Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu ANSWERS: From: IN%"arne@hodgkin.mbi.ucla.edu" "'Arne Elofsson (arne@hodgkin.mbi.ucla.edu)'" 6-APR-1994 14:10:53.99 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: IN%"arne@hodgkin.mbi.ucla.edu" Subj: RE: CCL:depreciation of workstations Worth $0.0 (excluding screens) A 68030 processor is slower than a 486 running linux which can be bought (with scren disk etc) for less than $1000. arne From: IN%"larson@caesar.iaf.uiowa.edu" "David Larson" 6-APR-1994 14:12:57.82 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: CCL:depreciation of workstations This would be useful information to have. Would you please post a summary to the group? Thanks in advance, Dave Larson ------------------------------------------------------------------------------- Dave Larson | Image Analysis Facility, 70 EMRB University of Iowa | Iowa City, IA 52242 larson@caesar.iaf.uiowa.edu | (319) 335-7900 ------------------------------------------------------------------------------- From: IN%"nagle@tammy.harvard.edu" "Robert J. Nagle" 6-APR-1994 15:20:04.14 To: IN%"DSMITH@uoft02.utoledo.edu" CC: Subj: RE: CCL:depreciation of workstations Hey, Doug In the past, the financial guys I've worked with have depreciated these over 5 years. The particular schedule used is actually dependent on the nature of your business as well as how aggressive you wanna try to be. Generally these would be done on half year, declining balance method. Remember in a relatively small business you can gain a lot by expensing some of the your capital expenses (used to be a $10K limit per annum, now it's much higher). DSMITH> In particular, I am curious about Apollo DN4500 workstations (which ran DSMITH> using the Motorola 68030 chip). If these were obtained in early 1989, what DSMITH> would be their worth 3,4, and 5 years later (assuming they were in good, DSMITH> working condition)? How does one calculate worth if certain components DSMITH> were inoperable and not repairable? Value or depreciated value. Obviously you may be carrying something at a certain book value but for practical purposes it's value may be zero (or the converse). So is this a TAX question or a value question? Finally items that become worthless can be sold (everything can be sold) - you can then claim a loss if the value received is less than the book value. Of course, you may get into recapture situations (if you expensed some of the capital costs, or changed the depreciation method). RN ------------------------------------------------------------------------------- Robert J. Nagle nagle@tammy.harvard.edu Dept. of Chemistry, M/S 223, Harvard University (617) 495-0787 12 Oxford Street, Cambridge, MA 02138, USA From: IN%"apisan@redvax1.dgsca.unam.mx" "Pisanty Baruch Alejandro-FQ" 6-APR-1994 15:56:31.65 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: CCL:depreciation of workstations Dear Doug, I don't know about US CPA's, but engineers as well as many other professionals around here use 20% per year for all other equipment and would tend to suggest the same thing for computers. You simply are treating them as capital goods. I don't have to do depreciation but in other planning and budgeting issues the same lifetime of five years, and therefore the same annual figure based on 20%, are used and I get good acceptance of such statements, and the results I derive from them, from my administrative surroundings. In the case of inoperable equipment I think the picture is pretty bleak. Even for operable but obsolete (or nearly so) computers you can't get more than say 10% of the price if the original dealer agrees to buy it back (please correct me if you have a better figure in the US market). The best guidance one might have for the price of inoperable equipment in principle is the machine's weight, since it will only be valued as scrap; the most valuable parts seem to be the gold in the circuits, the metal racks of larger machines, and some value is attached to the silicon (there is not that much of it inside a computer nowadays, plus its resale value is small as the recycling is costly anyway). We have been successful in getting something for our used inoperable computers in a different scheme which should be generally applicable: we get a discount in maintenance from our maintenance dealer if he gets parts from us, ie, some units at this university in a way provide for cannibalization of their useless computers through an external dealer (and not, or not only, internally) with a cost benefit. Of course, this is a bit different in the States, since you have a stronger resale and rebuild market than we do. I would be interested in knowing the response to your inquiry. Yours, Alejandro **************************************************************************** Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 **************************************************************************** From: IN%"burkhart@goodyear.com" 6-APR-1994 16:03:44.03 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: CCL:depreciation of workstations Doug! You must be joking!!!!! A 5 year-old workstation is not worth the plastic it was packaged in! The only thing of value may be the display console. The video tube is still worth something...otherwise, the system has no worth. If you want some harder facts than this, I would talk to a leasing agent (viz., Citicorp). I would suspect, though, that the usable lifetime of a workstation is about 3 years. -------------------------------------------------------------------------- Craig W. Burkhart, Ph.D. Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.3163 Research Center Fax: 216.796.3304 142 Goodyear Boulevard Akron, OH 44305 -------------------------------------------------------------------------- For a successful technology, reality must take precedence over public relations, for Nature cannot be fooled - Feynman -------------------------------------------------------------------------- From: IN%"gmeier@ncsa.uiuc.edu" 6-APR-1994 16:08:58.53 To: IN%"DSMITH@uoft02.utoledo.edu" CC: Subj: RE: CCL:depreciation of workstations Doug, I know that the IRS requires that a 5 year schedule be used for depreciating any computer equipment for home or small business use. I suspect that 5 year depreciation must also be used (for tax purposes) for larger systems in an academic or corporate environment, but I don't know that for a fact. I'm not certain about the procedure for equipment that is no longer operable. Hope this helps. Gary Gary Meier, Ph.D. (gmeier@ncsa.uiuc.edu) FMC Corporation, Agricultural Chemical Group Box 8 Princeton, NJ 08543 (609) 951-3448 From: IN%"Jie.Yuan@UC.Edu" "JieYuan,Chemistry,U.Cincinnati" 6-APR-1994 16:46:05.85 To: IN%"DSMITH@uoft02.utoledo.edu" CC: Subj: RE: CCL:depreciation of workstations Hi! It is well discussed in the FAQ sheets from the newsgroups comp.sys.sgi.xxx. Although they discuss mainly SGI machines, the methods should apply to any computer hardware. These FAQ sheets are posted periodically. You can also obtain them by anon. ftp to a few sites. Here is one of them: rtfm.mit.edu:/pub/usenet/comp.sys.sgi.misc/ I am not good at writing, but I'll give it a try here. Ignore me if you don't like it. You should first know 2 facts: (1) the old machine's performance specs, and (2) the new machines specs and prices. Then, you proportionate the new machines value by its spec vs. the new machines spec. to come up with an estimate of the old machine's value as it were new, today. And considering the wear and tear of the old machine, you decrease the estimate by a factor to conclude your appraisal of the old machine. For example, we bought an used SGI P.I. 4D35GT, which has a clock speed of 36MHz. The Indigo^2, 150MHz with Extreme Graphics is worth $30k. The estimate of the PI as it were new is about $30k/7 = $4.5k. But the PI comes with 56Mb RAM, and the Indigo^2 with only 32Mb RAM. The PI also has Genlock and stereo viewer. After all the deductions and additions, we settled for $5k, which I think is a fair deal. Cheers! Jie ===== Jie Yuan === Chemistry === U. Cincinnati === Jie.Yuan@UC.EDU ===== From: IN%"gerson@VNET.IBM.COM" 6-APR-1994 16:59:25.61 To: IN%"dsmith@uoft02.utoledo.edu" CC: Subj: NO SUBJECT From: Dennis J. Gerson, Ph.D. Technical Market Support; Chemical Sciences --------------------------------------------------- Subject: NO SUBJECT Doug, according to the spouse.... If the initial cost was over 20K$-list then it is capital equipment, so 5 year depreciation is defined as the year# divided by the sum of the years digits (or 5+4+...) times the initial cost For year 1 [1/(5+4+3+2+1)] * purchase price = depreciation If the equipment was lease/purchase, then see a CPA because the lease clauses determine the depreciation schedule. Regards, Dennis --------------------------------------------------------------- IBM POWER Parallel Systems Division |Tele:(214)406-7267 Fax:7246 1503 LBJ Freeway MS/280750 |IBMLINK: USIB5MSK @ IBMMAIL Dallas TX 75234 USA |Email: gerson@vnet.ibm.com *** Forwarding note from SMTP2 --IINUS1 04/06/94 13:26 *** ========================================================================= From: IN%"jmiller@SANDCASTLE.COSC.BROCKU.CA" 6-APR-1994 17:01:46.13 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: CCL:depreciation of workstations There is no acceptable formula since compters are obsoleted so quickly -- best thing is to check prices on used market -- my guess is that these systems are going for under $1,000. since you can get 68030 based computer power today for under $1,000. Probably worth $500. for spares or for themonitors if they are still good. As a UNIX box they are valueless. Jack Martin Miller Professor of Chemistry Adjunct Professor of Computer Science Brock University, St. Catharines, Ontario, Canada, L2S 3A1. Phone (905) 688 5550, ext 3402 FAX (905) 682 9020 e-mail jmiller@sandcastle.cosc.brocku.ca From: IN%"jmiller@SANDCASTLE.COSC.BROCKU.CA" 6-APR-1994 17:08:17.11 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: CCL:depreciation of workstations P.S. to my earlier message I sold some Sun 3/60s - comparible systmes of similar age two years ago and got barely $1,000. then. Jack Martin Miller Professor of Chemistry Adjunct Professor of Computer Science Brock University, St. Catharines, Ontario, Canada, L2S 3A1. Phone (905) 688 5550, ext 3402 FAX (905) 682 9020 e-mail jmiller@sandcastle.cosc.brocku.ca From: IN%"balbes@osiris.rti.org" 6-APR-1994 19:31:44.70 To: IN%"dsmith@uoft02.utoledo.edu" CC: Subj: depreciation I beleive the official IRS rule is to depreciate computers over 3 years, unless you can conclusively prove they have a significalificantly different lifetime. I can get the refererence for you, if you need it. Lisa % This came directly from a computer and is not to be doubted or disbelieved. % Lisa Balbes Osiris Consultants Scientific Software/Technical Writing 2229B Hedgerow Rd balbes@osiris.rti.org Columbus, OH 43220 614-442-9850 FAX: 614-451-5860 From: IN%"balbes@osiris.rti.org" 6-APR-1994 23:03:50.86 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: depreciation Of course, I can't find it in the book I have here, and I gave the other one away (this being tax time and all). I talked to my friend upstairs, who is an accountant, and he says the thinks it's 3 years also, but he couldn't find it on paper either. Call the IRS tomorrow - have something to read handy, you're liable to wait awhile. number is 1-800-829-1040. Good Luck. Lisa % This came directly from a computer and is not to be doubted or disbelieved. % Lisa Balbes Osiris Consultants Scientific Software/Technical Writing 2229B Hedgerow Rd balbes@osiris.rti.org Columbus, OH 43220 614-442-9850 FAX: 614-451-5860 From: IN%"Patrick.Bultinck@rug.ac.be" "Patrick Bultinck" 7-APR-1994 07:42:47.29 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: CCL:depreciation of workstations If there would be a simple rule, could you please let me know... Patrick, University of Ghent From: IN%"ccl@ccl.net" "Computational Chemistry" 7-APR-1994 10:06:14.61 To: IN%"dsmith@uoft02.utoledo.edu" CC: Subj: RE: CCL:depreciation of workstations The IRS uses 5 years, straight line depreciation. This is followed by a large part of industry. Unfortunately tax exempt institutions, such as Universities, cannot take advantage of this cost sharing by US. From: IN%"marshall@mcs.anl.gov" "Chris Marshall" 7-APR-1994 11:05:07.41 To: IN%"dsmith@uoft02.utoledo.edu" CC: Subj: Depreciation Dr. Smith: Most accounting procedures on computer hardware takes a straight line 5 year depreciation; ie. 20% per year with essentially no resale value after 5 years. Chris ********************************************************************** * __________________________________________________________________ * *| |* *| Christopher L. Marshall |* *| Research Scientist, Coal Chemistry Group |* *| |* *| Argonne National Laboratory Phone: (708) 252-4310 |* *| Building 200; Room L-121 FAX: (708) 252-9288 |* *| 9700 South Cass Avenue Internet: clmarshall@anl.gov |* *| Argonne, IL 60439-4831 (NOTE--NEW GENERAL email ADDRESS) |* *|__________________________________________________________________|* * * ********************************************************************** From: IN%"apisan@redvax1.dgsca.unam.mx" "Pisanty Baruch Alejandro-FQ" 7-APR-1994 13:21:07.25 To: IN%"DSMITH@uoft02.utoledo.edu" "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" CC: Subj: RE: Further comment on depreciation. Dear Douglas, a PS to my letter yesterday: also with older equipment the question of how to value it has to be coupled to what it costs to just own it. If what you pay for maintenance and support in one year will buy a replacement machine, it just ceases to be reasonable to keep the machine - as long as you can transfer the money from one pocket to other, which sometimes is hard for accountants to swallow. Comments? Yours, Alejandro **************************************************************************** Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 **************************************************************************** From: IN%"bowlus@palres.dnet.sandoz.com" 7-APR-1994 18:50:22.80 To: IN%"'dsmith@uoft02.utoledo.edu'@SNDZEH.dnet.sandoz.com" CC: IN%"BOWLUS@sandoz.com" Subj: Depreciation There are fairly standard depreciation schedules for different types of equipment which are accepted (perhaps mandated by) the IRS. Presumably these conform to GAAP (Generally Accepted Accounting Principles), which is your auditors' (=CPAs) Bible. Don't quote me, but this ranges from 3 to 5 years for some computing equipment. We generally use 5 years for "small" systems (I don't worry about the larger business systems), which causes us no small heartburn, since the machines are obsolete by two generations before they are fully depreciated (i.e. can be replaced without having to charge residual "value" to one's budget or earnings). There are several ways of calculating depreciation, of which the simplest is "straight-line". For a 5-year lifetime, the equipment loses 20% of its initial value per year. Thus equipment purchased in 1989 is essentially valueless sometime this year. Not fully depreciated, but irreparably broken stuff I won't comment on. . .you need an accountant. In any event, your business office should be able to tell you how to account for depreciation, or you could even (gasp!) ask the IRS for this type of information. Please don't confuse the accountants' "depreciated value" with any residual market value. Even with a realistic 3 year depreciation, a partly depreciated workstation is carried on the books at more than its market value; conversely, a fully depreciated piece of equipment may have some residual value. Regards, sb =========================================================================== Stephen B. Bowlus, Ph.D. Computer-Aided Molecular Design Research Division e-mail: bowlus@sandoz.com Sandoz Agro, Inc. Phone: + 1 415 354 3904 975 California Ave. Fax: + 1 415 857 1125 Palo Alto, CA 94304 =========================================================================== From mac134@herald.usask.ca Fri Apr 22 16:30:56 1994 Received: from herald.usask.ca for mac134@herald.usask.ca by www.ccl.net (8.6.4/930601.1506) id PAA12689; Fri, 22 Apr 1994 15:30:55 -0400 Received: by herald.usask.ca (5.65/DEC-Ultrix/4.3) id AA20579; Fri, 22 Apr 1994 13:30:48 -0600 for chemistry@ccl.net Date: Fri, 22 Apr 1994 13:30:48 -0600 (CST) From: Mahmood Chamankhah Subject: Medicinal Chemistry Symposium in Salt Lake City?! To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters; Anybody out there is aware of a Medicinal Chemistry Symposium which is going to be held in Salt Lake City, Utah on 21-25(?) June 1994? I know from Chemiscal Design Inc. newsletter that they will have a demonstration of their Chem-X program in the exhibition provided in this Symposium. Please respond to my e-mail address not to the net. Mahmood Chamankhah, Pharm.D. Canada E-mail address: Mac134@herald.usask.ca From iyengar@qtp.ufl.edu Fri Apr 22 16:35:48 1994 Received: from crunch for iyengar@qtp.ufl.edu by www.ccl.net (8.6.4/930601.1506) id QAA13856; Fri, 22 Apr 1994 16:14:59 -0400 Received: by crunch (5.0/4.11) id AA04686; Fri, 22 Apr 1994 16:14:54 +0500 Date: Fri, 22 Apr 1994 16:14:54 +0500 From: "Srinivasan S. Iyengar" Message-Id: <9404222014.AA04686@crunch> To: chemistry@ccl.net Subject: CCL:helix dipole Content-Length: 645 In his mail Rafael Najmanovich says : > > For each pair of opposite charges in the helix you have a dipole > momentum vector that points from the positive to the negative charge so I > suppose the total dipole momenta vector of that helix will be the > vectorial sum of all these vectors. How to calculate it in practice (that > is, if there are approximation methods or computer algorhitms) I don't know. > I beg to differ. I would rather - (a) Find the center of mass of all the positive charges. (b) Find the center of mass of all the negative charges. (c) Find the dipole moment between these two points. Srinivasan Iyengar From molsol@wucmd.wustl.edu Fri Apr 22 19:30:43 1994 Received: from wugate.wustl.edu for molsol@wucmd.wustl.edu by www.ccl.net (8.6.4/930601.1506) id SAA16120; Fri, 22 Apr 1994 18:40:48 -0400 Received: by wugate.wustl.edu (5.67b+/WUSTL-0.3) with SMTP id AA02378; Fri, 22 Apr 1994 17:40:46 -0500 Received: by wucmd (920330.SGI/911001.SGI) for @wugate.wustl.edu:chemistry@ccl.net id AA18644; Fri, 22 Apr 94 17:35:39 -0500 Date: Fri, 22 Apr 94 17:35:39 -0500 From: molsol@wucmd.wustl.edu (Molecular Solutions) Message-Id: <9404222235.AA18644@wucmd> To: chemistry@ccl.net Subject: BCDEF parameters In 1980, Dick Cramer published his first paper on the use of parameters derived from principal components analysis in QSAR equations. Has anyone calculated BCDEF parameters for imidazole, indole and guanidine? Thanks for any and all assistance Allen Richon Molecular Solutions molsol@wucmd.wustl.edu