From mes@atlas.chemistry.uakron.edu Mon Aug 16 04:44:40 1993 Date: Mon, 16 Aug 93 08:44:40 EDT From: mes@atlas.chemistry.uakron.edu (Mary Ellen Scott) Message-Id: <9308161244.AA25176@atlas.chemistry.uakron.edu> To: chemistry@ccl.net Subject: Bond Dipole Dear Netters, Does anyone have some good elementary references on calculating a bond dipole? I have the bond distances and individual charges from Mopac geometry optimization using AM1 parameterization. I can get a very rough number using an average of the two atom charges if they are similar. But how do you calculate a bond dipole if one of the atom is very electronegative, ie O or F? Is it acceptable for a first approximation to 'ignore' the smaller component to within some limit? Thanks in advance for your help and I will post any references to the net. Mary Ellen Scott From sauer@organik.uni-erlangen.de Mon Aug 16 10:12:27 1993 From: Wolfgang Sauer Message-Id: <9308161328.AA18059@derioc1.organik.uni-erlangen.de> Subject: Summary: Queuing Systems To: m.sennett@ic.ac.uk, woks4000@mailszrz.zrz.TU-Berlin.DE, Date: Mon, 16 Aug 93 15:28:19 METDST : Subject: Summary: Queuing Systems. Sorry to keep you waiting, but I have been sick last week. Besides several requests for the summary and a few announcements like "... just installing XXX, report on first experiences will follow ..." (keep them coming, and preferably some words on WHY you choose XXX) there was very little resonance. Thanks to all who responded or will do so in the future. Anyway, here it is: Original request: < Dear Netters, < < As clusters of networked workstations are becoming ever more popular in the < Comp Chem community, so do queuing systems to utilize their power such as < NQS (public domain and proprietory versions), DQS, ... < I'd like to hear about the experiences people have made with these systems, < advantages and disadvantages of the respective systems (ease of use, < performance ...). apparently I forgot to include "ease of installation and managment". Brian Salter-Duke (B_DUKE@DARWIN.NTU.EDU.AU) wrote: > > I have just installed the public domain NQS on a stand alone small > IBM RISC 6000 - a M2A (like M20). It is too early to give opinions, as > I clearly havent understood it fully yet or perhaps configered it properly. > > What I really need is a simpler queueing system for a mixed job lot - > Gaussian, Mopac, gamess ets running onew job at a time form several users. > NQS is over-kill. Wolfgang Ksoll gave me a lead to his (very recommended) paper "Parallel und Batch Scientific Computing". You can get it by anon FTP from ftp.zrz.tu-berlin.de:/pub/aix/parallel/para.ps > On 16 pages it gives an introductory view on parallel computing from the point > of a chemist. In his chapter "Queuing Systems" he deals with > NQS (PD, Convex, Cray) > CERN/NQS > NQS/Exec > DQS > DNQS > VQS > CONDOR > IBM LoadLever > together with a short description of each, he gives references and sources. > The paper is in German. > In his mail he also mentioned the DQS-based > CODINE > and that he preferred DQS for the well advanced functionality. Someone here mentioned yet another system: > > BATCH3.3 by Scott Presnell, Dept. Pharm. Chem., UCSF === End of summary === From gene@calv2.cray.com Mon Aug 16 06:16:32 1993 Date: Mon, 16 Aug 93 10:16:32 EDT From: gene@eastrg2.cray.com (Eugene Fleischmann) Message-Id: <9308161416.AA12978@eastrg2.cray.com> To: dan@omega.chem.yale.edu Subject: Re: RPAC status > From chemistry-request@ccl.net Sat Aug 14 16:22:03 1993 > Subject: RPAC status > To: chemistry@ccl.net > Organization: Laboratory for Computational Chemistry > X-Mailer: ELM [version 2.3 PL11] > Sender: chemistry-request@ccl.net > > > Hi all! > Does anyone know the current status of the RPAC program? > I thought it was supposed to be incorporated into Gaussian 9x, but > so far it has not come to pass. > Does anyone know if it's available independantly? > > Thanks! > Dan Severance > dan@omega.chem.yale.edu > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator > OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net > CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first > --- > > According to Gaussian NEWS, Vol.3 No. 1: "Like Gaussian 90 before it, Gaussian 92 offers a built-in interface to Weinhold and coworkers' Natural Bond Orbital program (NBO; included with Gaussian 92) and Bouman and Hansen's RPAC program (available separately). Gaussian 92 supports the latest releases of both programs: NBO 3.1 and RPAC 9.0. ...RPAC 9.0's primary new feature is support for second-order propagator methods in the calculation of molecular properties, including the Second-Order Polarization Propagator method (SOPPA) of Odershede et. al., with appropriate modifications for localized orbitals (SOLO). It's now much easier to call both NBO and RPAC from within Gaussian, via several new keywords that may be included on the route card. The RPA keyword requests an RPAC run at the completion of the Gaussian 92 job. here is an example route card which runs RPAC after finishing an SCF calculation: RHF/6-31G* RPA RPAC input is included as the final section of the Gaussian 92 input stream. . . . In many cases the Density=Current option will need to be included as well; see the Gaussian 92 manual for details." I do not see any mention of RPAC in my Gaussian 92 manual; perhaps I overlooked it. I hope that this helps. Gene ++++++++++++++++++++++++++++++++++++++++ Eugene D. Fleischmann, Ph.D. Computational Chemist Cray Research, Inc. (301)595-2695 gene@eastrg2.cray.com ++++++++++++++++++++++++++++++++++++++++ From YUAN%UCCHEM@UCBEH.SAN.UC.EDU Mon Aug 16 07:16:12 1993 Date: Mon, 16 Aug 1993 11:16:12 -0400 (EDT) From: "JIE YUAN, CHEMISTRY, U. CINCINNATI" Subject: Biosym Mail List - no luck! To: chemistry@ccl.net Message-Id: <01H1T7MFQEDE934SHK@UCBEH.SAN.UC.EDU> Hi, I am sure many of you are registered with the mail list for the Biosym softwares (Insight, Discover, etc.)! I have tried 3 times and am still not registered. I would appreciate it if someone who registered in recent 3 months would tell me how to! BTW, why there is not a newsgroup on the usenet for this? Many less popular groups are out there! Am I wrong? Cheers! Jie Yuan From scott@paganini.biocad.com Mon Aug 16 02:41:23 1993 Date: Mon, 16 Aug 93 09:41:23 -0700 From: scott@paganini.biocad.com (Scott Kahn) Message-Id: <9308161641.AA18185@paganini.biocad.com> To: CHEMISTRY@ccl.net Subject: Extended/United atom parameter references I would like to locate any/all references that discuss the derivation and/or calibration of united atom forcefield parameters, and would appreciate any help that those participating in this list can offer. I will summarize responses received. Thanks! ------ Scott D. Kahn, BioCAD Corporation (415) 903-3917 Email : scott@biocad.com From KUTZENCOP@ST.CYTEC.COM Mon Aug 16 12:16:49 1993 Date: Mon, 16 Aug 1993 16:16:49 -0400 (EDT) From: "Dr. Philip D. Kutzenco" To: chemistry@ccl.net Message-Id: <930816161649.2220057a@ST.CYTEC.COM> Subject: Reception at Chicago ACS meeting If you will be attending the ACS National meeting in Chicago next week (August 22-27) please note the following: Reception The Division of Computers in Chemistry (COMP) and the Theoretical Subdivision of the Division of Physical Chemistry (PHYS) will be sponsoring a reception for attendees interested in the application of computational techniques to chemistry. The reception will be hosted by Digital Equipment Corporation. Come by, have a drink and some hors d'oeuvres and talk with others who share your interests. Date: Tuesday, August 24 Time: 7:00-9:00 pm Place: Sheraton Chicago, Sheraton Ballroom I This reception was not listed in the preliminary program published in Chemistry & Engineering News. It will be listed in the final program that attendees receive on site. Phil Kutzenco 1993 COMP Program Chairman kutzenco@cytec.com From shenkin@still3.chem.columbia.edu Mon Aug 16 13:00:03 1993 Date: Mon, 16 Aug 93 17:00:03 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9308162100.AA02325@still3.chem.columbia.edu> To: "JIE YUAN, CHEMISTRY, Subject: Re: Biosym Mail List - no luck! > I am sure many of you are registered with the mail list for > the Biosym softwares (Insight, Discover, etc.)! I have tried 3 times > and am still not registered. I would appreciate it if someone who > registered in recent 3 months would tell me how to! The current DIBUG request address is: dibug-request@comp.bioz.unibas.ch If you were using something else, please try this. > BTW, why there is not a newsgroup on the usenet for this? > Many less popular groups are out there! Am I wrong? Whether by "this" you mean Biosym or computational chemistry, the answer is probably that any networked site can send/receive mail without special software, whereas special software is needed to read news, and administering news at a site is both time-consuming and a bore. Most scientists get a workstation and hook it up, and don't want to have to bother with this. Also, a scan of sci.chem on Usenet ought to give you an idea why "real" chemists might prefer something else.... (Unless it's improved lately -- it's been years since I unsubscribed.) -P. ************************f*u*cn*rd*ths*u*cn*gt*a*gd*jb************************ Peter S. Shenkin, Box 768 Havemeyer Hall, Dept. of Chemistry, Columbia Univ., New York, NY 10027; shenkin@still3.chem.columbia.edu; (212) 854-5143 ********************** Wagner, Beame, Screvane in '93! **********************