From lnp@linus.rtpnc.epa.gov Mon Nov 15 13:26:54 1993 Received: from linus.rtpnc.epa.gov for lnp@linus.rtpnc.epa.gov by www.ccl.net (8.6.1/930601.1506) id MAA27066; Mon, 15 Nov 1993 12:49:57 -0500 Received: by linus.rtpnc.epa.gov (920330.SGI/1.34) id AA14653; Mon, 15 Nov 93 12:48:55 -0500 Date: Mon, 15 Nov 93 12:48:55 -0500 From: Lan Lewis-Bevan Message-Id: <9311151748.AA14653@linus.rtpnc.epa.gov> To: CHEMISTRY@ccl.net Subject: dielectric constant of AMSOL Dear Netters, What dielectric constant of water dose SM2 use in AMSOL program developed by Cramer and Truhlar? (What is the number?) Thanks. Lan Lewis-Bevan From anne@sunray.SHU.EDU Mon Nov 15 13:51:10 1993 Received: from SETONMVS.SHU.EDU for anne@sunray.SHU.EDU by www.ccl.net (8.6.1/930601.1506) id MAA27106; Mon, 15 Nov 1993 12:59:21 -0500 Received: from sunray.shu.edu by SETONMVS.SHU.EDU (IBM MVS SMTP V2R1) with TCP; Mon, 15 Nov 93 12:55:12 EST Received: by sunray.shu.edu (4.1/SMI-4.1) id AA00393; Mon, 15 Nov 93 13:14:55 EST Date: Mon, 15 Nov 93 13:14:55 EST From: anne@sunray (Anne Guerrero) Message-Id: <9311151814.AA00393@sunray.shu.edu> To: chemistry@ccl.net Subject: total energy Hello, Does anyone know whether it is possible (within Gaussian 90) to examine the composition of the total energy: E(corre.)+E(exch.) +E(electrostatic)= E(total)? Please let me know how this can be achieved. Thanks From vdvk@netcom.com Mon Nov 15 14:26:56 1993 Received: from mail.netcom.com for vdvk@netcom.com by www.ccl.net (8.6.1/930601.1506) id NAA27487; Mon, 15 Nov 1993 13:58:13 -0500 Received: from DialupEudora by mail.netcom.com (8.6.4/SMI-4.1/Netcom) id KAA19864; Mon, 15 Nov 1993 10:57:24 -0800 Message-Id: <199311151857.KAA19864@mail.netcom.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 15 Nov 1993 11:01:32 -0800 To: chemistry@ccl.net From: vdvk@netcom.com (Didier J. Vanderveken) Subject: Molecular Graphics Packages FAQ Cc: vdvk@netcom.com The Molecular Graphics Packages FAQ is available on the Computational Chemistry List Server: 1) by anonymous FTP ftp www.ccl.net (or ftp 128.146.36.5) Name: anonymous Password: your_e-mail_address (please !) ftp> cd pub/chemistry/documents ftp> get README ftp> get molecular_graphics_packages ftp> quit 2) by mail send a message to MAILSERV@ccl.net the content of the mail would be : select chemistry get documents/molecular_graphics_packages quit 3) by gopher (This will be available soon..., it is still undergoing testing). The archives are located at www.ccl.net on port 73. So you can access them with a command gopher infomeister 73 or similar (depending on your system). Didier Vanderveken From cramer@maroon.tc.umn.edu Mon Nov 15 14:33:56 1993 Received: from maroon.tc.umn.edu for cramer@maroon.tc.umn.edu by www.ccl.net (8.6.1/930601.1506) id OAA27686; Mon, 15 Nov 1993 14:24:20 -0500 Received: by maroon.tc.umn.edu; Mon, 15 Nov 93 13:16:59 -0600 Message-Id: <0012ce7d5aa021321@maroon.tc.umn.edu> From: Christopher J Cramer Subject: Re: dielectric constant of AMSOL To: lnp@linus.rtpnc.epa.gov (Lan Lewis-Bevan) Date: Mon, 15 Nov 93 13:16:58 CST Cc: chemistry@ccl.net In-Reply-To: <9311151748.AA14653@linus.rtpnc.epa.gov>; from "Lan Lewis-Bevan" at Nov 15, 93 12:48 pm X-Mailer: ELM [version 2.3 PL11] 78.3, which is the dielectric of water at 298 K. Chris Lan Lewis-Bevan > From chemistry-request@ccl.net Mon Nov 15 13:14 CST 1993 > Received: from www.ccl.net by maroon.tc.umn.edu id SMTP-0012ce7d506020487; Mon, 15 Nov 93 13:14:15 -0600 > Received: from localhost for chemistry-request@ccl.net > by www.ccl.net (8.6.1/930601.1506) id NAA27308; Mon, 15 Nov 1993 13:28:11 -0500 > Received: from linus.rtpnc.epa.gov for lnp@linus.rtpnc.epa.gov > by www.ccl.net (8.6.1/930601.1506) id MAA27066; Mon, 15 Nov 1993 12:49:57 -0500 > Received: by linus.rtpnc.epa.gov (920330.SGI/1.34) > id AA14653; Mon, 15 Nov 93 12:48:55 -0500 > Date: Mon, 15 Nov 93 12:48:55 -0500 > From: Lan Lewis-Bevan > Message-Id: <9311151748.AA14653@linus.rtpnc.epa.gov> > To: CHEMISTRY@ccl.net > Subject: dielectric constant of AMSOL > Sender: chemistry-request@ccl.net > Errors-To: jkl@ccl.net > Precedence: bulk > > > Dear Netters, > > What dielectric constant of water dose SM2 use in AMSOL program > developed by Cramer and Truhlar? (What is the number?) > Thanks. > > Lan Lewis-Bevan > > > ---Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search > > -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 (612) 624-0859 cramer@maroon.tc.umn.edu From PCJ@PSUVM.PSU.EDU Mon Nov 15 15:27:19 1993 Received: from phem3 for PCJ@PSUVM.PSU.EDU by www.ccl.net (8.6.1/930601.1506) id OAA28032; Mon, 15 Nov 1993 14:50:34 -0500 From: Received: from PSUVM.PSU.EDU (MAILER@PSUVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H5CJRWC5SW8XDW13@phem3.acs.ohio-state.edu>; Mon, 15 Nov 1993 14:50:17 EST Received: from PSUVM.PSU.EDU (NJE origin PCJ@PSUVM) by PSUVM.PSU.EDU (LMail V1.1d/1.7f) with RFC822 id 1527; Mon, 15 Nov 1993 14:38:54 -0500 Date: Mon, 15 Nov 1993 14:38 -0500 (EST) Subject: Question about neural networks To: chemistry@ccl.net Message-id: <01H5CJRX9DSO8XDW13@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT I am wondering if some of you are aware of literature that I have not found relevant to the following problem.... We are working on quantitative structure-activity relationships for prediction of chemical toxicity using descriptors calculated from the molecular structures of the compounds. In prior studies, we have used regression analysis to build the final model, and we have used regression analysis and allied methods to identify outliers. Now we are using computational neural networks to build the models. We have developed a method based on simulated annealing to select the descriptors. Unfortunately, we are not able to use statistical diagnostics to seek outliers using the approach. The statistical literature for this problem -- seeking outliers in nonlinear systems -- seems sparse. And we haven't found anything about using neural networks to find outliers. Has anyone out there encountered this problem or seen statistical diagnostics for nonlinear regression in the literature? How are the practioners of neural networks finding outliers in their studies? Peter Jurs, Chemistry Dept, Penn State University pcj@psuvm.psu.edu From chm6@midway.uchicago.edu Mon Nov 15 15:30:49 1993 Received: from midway.uchicago.edu for chm6@midway.uchicago.edu by www.ccl.net (8.6.1/930601.1506) id PAA28351; Mon, 15 Nov 1993 15:26:26 -0500 Received: from kimbark.uchicago.edu by midway.uchicago.edu for chemistry@ccl.net Mon, 15 Nov 93 14:26:26 CST Date: Mon, 15 Nov 93 14:26:26 CST From: "charles h martin" Message-Id: <9311152026.AA08886@midway.uchicago.edu> To: chemistry@ccl.net Subject: installing COLUMBUS on SGI Power Challenge Netters I am trying to install COLUMBUS on our SGI Power Challenge (system 5.1.1). Everything goes well, but the argos program gives a fatal error: bummer (fatal):wthead: from sifwh(), ierr= 60 It looks to me like this is an error in the routine sifzwh(), in the fortran write statement: (colib8.f:) write(aoints,iostat=ierr) & vrsion, ntitle, nsym, nbft, ninfo, nenrgy, nmap c if ( ierr .ne. 0 ) return c if ( nmap .eq. 0 ) then write(aoints,iostat=ierr) & title, nbpsy, slabel, info, bfnlab, ietype, energy else write(aoints,iostat=ierr) & title, nbpsy, slabel, info, bfnlab, ietype, energy, & imtype, map endif c The COLUMBUS package works fine in 4.0.5 And the 4.0.5 SGI IRIX executables execute correctly on the Power Challenge? Does anyone have any ideas why the SGI Power Challenge would behave so strangely. Thanks Chuck ================================================================== Charles H. Martin email: chm6@quads.uchicago.edu U.S. snail: c/o Freed Group The James Franck Institute and The Department of Chemistry The University of Chicago 5640 South Ellis Avenue Chicago, Illinois 60637 Work: (312) 702-3457 Fax: (312) 702-5863 ==================================================================