From chemistry-request@server.ccl.net Thu Mar 2 17:31:55 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA03317 for ; Thu, 2 Mar 2000 17:31:54 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id NAA19708 for ; Thu, 2 Mar 2000 13:26:26 -0800 (PST) Message-Id: <200003022126.NAA19708@mailhost.msi.com> Received: from dial15.msi.com(146.202.9.115) by mailhost via smap (V2.0) id xma019702; Thu, 2 Mar 00 13:25:58 -0800 Date: Thu, 02 Mar 2000 13:25:51 -0800 To: CHEMISTRY@ccl.net From: "Osman F. Guner" Subject: Fwd: Call for papers - VIRTUAL HIGH-THROUGHPUT SCREENING VIRTUAL HIGH-THROUGHPUT SCREENING To be held at the 220th National American Chemical Society Meeting in Washington, D.C., August 20-24, 2000. Sponsored by the Division of Chemical Information (CINF) Co-sponsored by the Medicinal Chemistry (MEDI) and Computational Chemistry (COMP) Divisions Ability to screen virtual libraries and large databases of compounds is at an increasing demand in today's pharmaceutical and biotech industry providing new, and sometimes audacious, challenges to the existing informatics environments. Many parameters can be used for such computational screening, including property-based screening (like ADME properties), structure-, similarity-, and/or pharmacophore-based screening (database searching), as well as rapid docking. In this symposium we will cover all aspects of in silico high-throughput screening technologies. If you have an opinion on this topic, or if you know success stories or failures in this area that you can share with your colleagues, you may ant to consider giving a presentation in this symposium. Please use the On-line Abstract System (OASys) to submit your abstracts (once it is activated for the 220th meeting). The deadline for submitting abstracts is April 15, 2000. Although the use of OASys is strongly encouraged for your abstract submission, should you have difficulties with the OASys, feel free to E-mail an electronic copy of your abstract to me by filling out the word template that you can download at http://www.acs.org/meetings/abstract/absdown.html . Cheers...Osman --- Osman F. Guener, Ph.D. Director, Lead Identification & Optimization Molecular Simulations Inc. (858) 799-5341 osman@msi.com http://www.msi.com From chemistry-request@server.ccl.net Thu Mar 2 18:17:00 2000 Received: from hawk.prod.itd.earthlink.net (hawk.prod.itd.earthlink.net [207.217.120.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA03545 for ; Thu, 2 Mar 2000 18:16:59 -0500 Received: from piglet (dialup-63.208.69.57.Chicago1.Level3.net [63.208.69.57]) by hawk.prod.itd.earthlink.net (8.9.3/8.9.3) with SMTP id OAA22205 for ; Thu, 2 Mar 2000 14:12:40 -0800 (PST) From: "Slawomir Z. Janicki" To: Subject: Re: Gaussian98w and SMP processing Date: Thu, 2 Mar 2000 16:12:58 -0600 Message-ID: <000001bf8494$77ce0580$3945d03f@piglet> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 Importance: Normal The wall clock time may be actually longer when using the SMP system. The OS will assign the computationally intensive thread to the least busy CPU which can result in bouncing the thread between CPUs. That will cause the loss of cache coherency and excessive use of slower system RAM. You can watch that in Task Manager where the plots for CPU usage will oscilate in antiphase every 2-3s. Slawomir Janicki janicki1@earthlink.net -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net] On Behalf Of Laurence Lavelle Sent: Thursday, March 02, 2000 3:31 PM To: Armando Navarro; CHEMISTRY@ccl.net Subject: CCL:Gaussian98w and SMP processing G98W does not use SMP. What your seeing is the OS using one CPU for all system management and G98W running on the other. My guess is about 20% CPU1 and 100% CPU2 respectively. Yes, it would be nice if G98W ran in SMP mode. Hope that helps. At 07:34 PM 03/02/2000 +0100, Armando Navarro wrote: >Dear members: >I have a Dual PentiumII PC and after installing PC-GAMESS I gave to the >system variable named MKL_NPROC the value 2 in order to run GAMESS in >SMP parallel mode. >However I noticed a strange behavior of Gaussian98w after this. The >program seems to use the two CPU, so I thought that Gaussian was >effectively running in SMP mode. >But when I measured the cpu and wall-clock times there was non >improvement respect to set MKL_NPROC=3D1. >Has anybody noticed this behavior of Gaussian in Dual Boxes? >Regards >Armando Navarro >Departamento de quimica Organica >Facultade de quimica >Universidade de Santiago de Compostela >Spain >e-mail: qoajnv@usc.es > > >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To >Admins > > > Laurence """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Department of Chemistry & Biochemistry and Molecular Biology Institute Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Office): (310) 825-2083 Room 3048A Young Hall Fax: (310) 206-4038 Phone (Lab): (310) 206-8270 Room 269B MBI http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Fri Mar 3 05:18:08 2000 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.64.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA06207 for ; Fri, 3 Mar 2000 05:18:07 -0500 Received: (qmail 21905 invoked from network); 3 Mar 2000 09:13:40 -0000 Received: from cvw.orch.ruhr-uni-bochum.de (HELO ?134.147.110.57?) (134.147.110.57) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 3 Mar 2000 09:13:40 -0000 Mime-Version: 1.0 X-Sender: wuellcbd@mailhost.rz.ruhr-uni-bochum.de Message-Id: Date: Fri, 3 Mar 2000 10:13:32 +0100 To: chemistry@CCL.net From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Accuracy of Levedev grids Content-Type: text/plain; charset="us-ascii" ; format="flowed" Accuracy of Lebedev grids ========================= Few days ago it was discussed here where to obtain Lebedev grids. To check the accuracy of Lebedev grids for numerical quadrature on a sphere, I evaluated the integral of normalized spherical harmonics Y_ml(th, ph) over the whole sphere, giving the Integral I_ml. For angular momentum l>0, the result should be zero, and I define the error of the grid Err(l) = Max(m=-l to m=l) |I_ml| The error is zero for l=0 (the weights are normalized) and l uneven (due to symmetry). The following table gives the errors for even l=2..64 for the lebedev grids with 6, 14, 38, 50, 86, 110, 194, 302 and 434 points (taken from my DFT program) and for the lebedev grids with 590 and 770 points (taken from http://www.fos.su.se/~mhl/science/software.html). The first column is a 3200-point reference grid which integrates exactly all Y_ml up to l=79. This was used to check the accuracy of the Y_ml, for which I used code from the NumericalRecipes book. It can be seen up to which l the Levedev grids integrate the Y_ml exactly. More important is that the higher grids contain parameters which are not given very accurately, especially the accuracy of the 590/770 grid suffers from too few digits given. - Are these grid (freely) available with more accurate parameters? - If anyone wants to check his favourite angular integration grid, I can send him the code to test it, it is just a small program. TABLE: ACCURACY OF LEBEDEV GRIDS WITH 6/14/38/50/110/194/302/434/590/770 ANGULAR INTEGRATION POINTS. 3200=REFERENCE GRID ACCURATE TO L=79 L/N 3200 6 14 38 50 86 110 194 302 434 590 770 2 -13.9 -15.4 -15.2 -12.3 -15.7 -12.3 -12.3 -11.9 -13.2 -15.3 -9.5 -9.5 4 -14.2 1.1 -14.9 -11.5 -15.1 -11.1 -11.6 -11.6 -11.6 -12.3 -9.0 -8.3 6 -14.2 0.8 0.9 -11.8 -15.1 -11.0 -11.1 -11.3 -11.3 -12.4 -8.7 -8.1 8 -14.1 1.2 1.0 -11.3 -14.5 -10.9 -11.2 -10.8 -11.0 -12.4 -8.5 -8.0 10 -14.0 1.1 0.8 1.1 -14.4 -10.7 -11.0 -10.9 -11.1 -12.4 -8.5 -8.1 12 -14.4 1.4 1.1 0.9 1.1 -10.5 -10.9 -10.9 -10.9 -12.0 -8.3 -7.6 14 -14.2 1.2 1.2 0.6 0.8 -11.6 -10.8 -10.4 -11.0 -11.9 -8.2 -7.9 16 -14.0 1.5 1.2 0.7 0.9 1.1 -10.6 -10.8 -10.6 -11.7 -8.4 -7.5 18 -13.8 1.3 0.8 1.0 0.4 1.0 1.1 -10.1 -10.6 -11.3 -8.0 -7.6 20 -13.5 1.5 1.4 1.2 0.9 0.5 1.0 -10.6 -10.5 -10.8 -7.9 -7.2 22 -13.4 1.4 1.1 1.0 1.1 0.8 0.7 -10.4 -10.6 -10.4 -8.0 -7.2 24 -14.1 1.6 1.2 0.9 1.2 0.6 0.8 1.1 -10.8 -10.3 -7.8 -7.1 26 -13.6 1.5 1.5 0.6 0.9 0.8 -0.1 1.0 -10.4 -9.7 -7.8 -7.2 28 -14.0 1.7 1.4 1.4 1.1 0.8 0.7 1.0 -10.3 -9.4 -7.6 -7.1 30 -13.8 1.6 1.3 1.1 1.1 1.0 0.8 0.6 1.1 -8.5 -7.7 -7.2 32 -13.9 1.7 1.5 1.3 1.2 1.2 1.1 0.6 1.0 -7.5 -7.5 -7.0 34 -13.9 1.6 1.5 1.1 1.2 1.1 1.0 0.2 0.9 -6.2 -7.6 -7.0 36 -13.4 1.7 1.5 1.1 1.2 1.2 1.3 0.6 0.9 1.1 -7.5 -6.7 38 -13.4 1.7 1.4 1.5 1.1 1.0 1.1 0.5 0.3 1.0 -7.5 -6.8 40 -13.5 1.8 1.7 1.4 1.3 0.8 1.0 1.0 0.3 1.0 -7.4 -6.7 42 -13.4 1.7 1.5 1.2 1.1 0.9 0.9 1.0 0.2 0.9 1.1 -6.9 44 -13.5 1.8 1.5 1.3 1.4 1.1 1.1 1.0 0.5 0.9 1.0 -6.7 46 -13.7 1.8 1.7 1.4 1.2 1.3 1.1 1.2 0.1 0.4 0.9 -6.7 48 -13.7 1.9 1.6 1.5 1.3 1.4 1.2 1.2 0.8 0.4 1.0 1.1 50 -13.4 1.8 1.5 1.3 1.5 1.0 1.1 1.1 0.8 0.1 0.8 1.0 52 -13.6 1.9 1.7 1.4 1.3 1.3 1.2 1.0 1.1 0.3 0.8 1.0 54 -13.2 1.8 1.6 1.4 1.0 1.2 1.4 0.9 0.9 -0.2 0.5 0.9 56 -13.5 1.9 1.7 1.6 1.5 1.0 1.2 1.0 1.1 0.6 0.5 1.0 58 -13.1 1.9 1.7 1.4 1.2 1.3 1.2 0.8 1.1 0.6 0.2 0.7 60 -13.3 1.9 1.8 1.5 1.6 1.4 0.9 1.0 1.3 0.9 0.2 0.7 62 -13.6 1.9 1.7 1.4 1.4 1.1 1.3 1.1 1.1 1.0 -0.3 0.5 64 -13.3 2.0 1.7 1.5 1.5 1.4 1.3 1.1 1.0 1.0 0.4 0.6 -- ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ From chemistry-request@server.ccl.net Fri Mar 3 05:21:42 2000 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.64.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA06263 for ; Fri, 3 Mar 2000 05:21:41 -0500 Received: (qmail 24666 invoked from network); 3 Mar 2000 09:17:18 -0000 Received: from cvw.orch.ruhr-uni-bochum.de (HELO ?134.147.110.57?) (134.147.110.57) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 3 Mar 2000 09:17:18 -0000 Mime-Version: 1.0 X-Sender: wuellcbd@mailhost.rz.ruhr-uni-bochum.de Message-Id: Date: Fri, 3 Mar 2000 10:17:09 +0100 To: Chemistry@CCL.net From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Accuracy of Lebedev grids (2) Content-Type: text/plain; charset="us-ascii" ; format="flowed" I am very sorry that I forgot to mention that the table in the previous posting shows not the error as defined, but its decadic logarithm log10(err) instead (i.e. minus the number of significant digits in the result). -- ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ From chemistry-request@server.ccl.net Fri Mar 3 06:40:53 2000 Received: from alpha.univ-paris5.fr (alpha.univ-paris5.fr [193.51.86.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA06622 for ; Fri, 3 Mar 2000 06:40:42 -0500 Received: from crimson (pcumr13.biomedicale.univ-paris5.fr [172.20.101.14]) by alpha.univ-paris5.fr (8.9.3/jtpda-5.3.2) with SMTP id LAA19386 ; Fri, 3 Mar 2000 11:36:03 +0100 (MET) Sender: jirka@univ-paris5.fr Message-ID: <38C01375.2781@biomedicale.univ-paris5.fr> Date: Fri, 03 Mar 2000 11:33:09 -0800 From: Jiri Kozelka Organization: Universite Rene Descartes,CNRS Paris France X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP17) MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL: optimization with G98 using mathematical expression Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear colleagues, I would like to perform geometry optimizations with Gaussian98, where the bond length ab would be constrained to be 0.95 times the bond length ac. Could somebody tell me how to input this in the Z-matrix? Thanks Jirka Kozelka - -- Dr. Jiri Kozelka Universite Rene Descartes URA CNRS 400 45 rue des Saints-Peres 75270 Paris 06 FRANCE Tel. +331 42 86 21 75 Fax +331 42 86 83 87 E-mail: kozelka@biomedicale.univ-paris5.fr From chemistry-request@server.ccl.net Fri Mar 3 08:40:15 2000 Received: from scsx01.sc.ehu.es (root@scsx01.sc.ehu.es [158.227.150.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA08108 for ; Fri, 3 Mar 2000 08:40:02 -0500 Received: from sq.ehu.es (pobmelat@sqpx44.sq.ehu.es [158.227.108.144]) by scsx01.sc.ehu.es (8.9.3/8.9.1) with ESMTP id NAA11082 for ; Fri, 3 Mar 2000 13:35:14 +0100 (MET) Sender: pobmelat@sc.ehu.es Message-ID: <38BFB0F9.995949D@sq.ehu.es> Date: Fri, 03 Mar 2000 13:32:57 +0100 From: Txema Mercero Reply-To: pobmelat@sq.ehu.es Organization: E.H.U. X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.13 i686) X-Accept-Language: Spanish, es, en MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: Problems using NBO 4.0 with g98 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear you all, We have installed NBO 4.0 in g98, and when we try to test it with the methylamine example of the manual, we get the following error message in the prompt: "STOP Missing density matrix" and the g98 output file looks like this: ----------------------------------------------------------------------------------- *********************************** NBO 4.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************************************************************* (c) Copyright 1996 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 4.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996. WARNING: No AO Fock matrix available. Analyzing the MP first order density ---------------------------------------------------------------------------------------- Thank you for your help, Best Regards, Txema Mercero Euskal Herriko Unibertsitatea From chemistry-request@server.ccl.net Fri Mar 3 03:50:01 2000 Received: from Zeus.UBBCluj.Ro (root@Zeus.UBBCluj.Ro [193.231.20.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA05735 for ; Fri, 3 Mar 2000 03:49:26 -0500 Received: from hera.ubbcluj.ro (IDENT:root@hera [193.231.20.2]) by Zeus.UBBCluj.Ro (8.9.3/8.9.3) with ESMTP id JAA08012 for ; Fri, 3 Mar 2000 09:53:21 +0200 Received: from phys-l11 (phys-l11.ubbcluj.ro [193.231.19.105]) by hera.ubbcluj.ro (8.9.3/8.9.3) with SMTP id JAA04403 for ; Fri, 3 Mar 2000 09:53:21 +0200 Message-ID: <002201bf84e4$d15546e0$02000003@phys-l11.hera.ubbcluj.ro> Reply-To: "Vasile CHIS" From: "Vasile CHIS" To: Subject: spin densities Date: Fri, 3 Mar 2000 09:48:08 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.1 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Dear members, Could you point me to a source code (Fortran or C) or references to calculate unpaired spin density at nucleus from an UHF wave function? Thanks in advance! V.Chis -------------------------------------------------------------------- Dr. Vasile CHIS "Babes-Bolyai" University Department of Physics 1, Kogalniceanu RO-3400 Cluj-Napoca ROMANIA Tel: +40 64 194315 / 5153 Fax: +40 64 191906 E-mail: vchis@phys.ubbcluj.ro ------------------------------------------------------------------- From chemistry-request@server.ccl.net Fri Mar 3 06:47:45 2000 Received: from beta.chem.msu.ru (beta.chem.msu.ru [195.208.208.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA06870 for ; Fri, 3 Mar 2000 06:47:41 -0500 Received: from analyt4711 (analyt471-1.chem.msu.ru [195.208.209.168]) by beta.chem.msu.ru (8.9.3/8.9.3) with SMTP id NAA14436 for ; Fri, 3 Mar 2000 13:43:13 +0300 (MSK) Message-ID: <008601bf84fd$660fff60$a8d1d0c3@chem.msu.ru> From: "Michael G. Razumov" To: Subject: CCL:Programm to add H to XRay data Date: Fri, 3 Mar 2000 13:44:05 +0300 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2014.211 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2014.211 Hi! BABEL can translate different molecule formats an add/remove hydrogens. See http://www.eyesopen.com/babel.html > | Dear chemistry, > : > >. > > I received XRay data without H atoms coordinates. Is there a programm > to add H to XRay data? Binaries for DOS/Win or C/C++ sources are > perfect. > > Best regards, > Mike mailto:mike@mnc.md ---------------------------------------------------------------------------- --------- Michael G. Razumov, Postgraduate Student of Kurnakov Institute of General and Inorganic Chemistry and Lomonosov Moscow State University E-Mail: michraz@analyt.chem.msu.ru michael@analyt.chem.msu.su ICQ UIN: 25169010 From chemistry-request@server.ccl.net Fri Mar 3 09:59:13 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA08590 for ; Fri, 3 Mar 2000 09:59:12 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id IAA14415; Fri, 3 Mar 2000 08:57:53 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Fri, 03 Mar 2000 08:54:41 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FQU00CBNMR81W@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Fri, 3 Mar 2000 08:57:08 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Fri, 03 Mar 2000 08:53:47 -0500 Content-return: allowed Date: Fri, 03 Mar 2000 08:53:47 -0500 From: "Shobe, Dave" Subject: RE: pgplot for Salford FTN95 To: chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629D03E400@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="iso-8859-1" I want to run the Casgen suite of programs, but they require Pgplot. I have a Windows 98 computer and my Fortran is Salford FTN95. My problem: I can't find a version of Pgplot for Salford, and apparently the versions available are compiler-specific. I.e. when I tried to use the one for Microsoft Fortran, I got an error claiming an unresolved reference to MSFLIB (which at least sounds like something specific to Microsoft Fortran). Any ideas? --David Shobe From chemistry-request@server.ccl.net Fri Mar 3 11:52:40 2000 Received: from sdnt1.Acadia-SD (mail.acadia-pharm.com [209.77.18.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA09206 for ; Fri, 3 Mar 2000 11:52:39 -0500 Received: by sdnt1 with Internet Mail Service (5.5.2650.21) id ; Fri, 3 Mar 2000 07:45:07 -0800 Message-ID: <15189A4705A8D31189B700805F85410B1D805E@sdnt1> From: Daniel Severance To: "CCL (E-mail)" Subject: QSTR Date: Fri, 3 Mar 2000 07:45:06 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Hi, Is there a standard data set that people use for generating models to predict QSTR (Quantitative Structure Toxicity Relationships)? If so, where does one get this data? I'm also interested in information on QSPR (Property Relationships) and datasets for that (Solubility, Permeability, etc.). Thanks! I'll post a summary. Dan ____________________________________________________ Daniel L. Severance Ph.D. Computational Chemistry ACADIA Pharmaceuticals 3911 Sorrento Valley Boulevard San Diego CA 92121-1402 USA phone (858) 558 2871 fax (858) 558 2872 dseverance@acadia-pharm.com www.acadia-pharm.com From chemistry-request@server.ccl.net Fri Mar 3 12:12:43 2000 Received: from ns.mnc.md (root@ns.mnc.md [212.0.192.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA09345 for ; Fri, 3 Mar 2000 12:12:41 -0500 Received: from ppp-020.mnc.md (ppp-020.mnc.md [212.0.193.20]) by ns.mnc.md (8.8.7/8.8.7) with ESMTP id SAA30795 for ; Fri, 3 Mar 2000 18:07:10 +0200 Date: Fri, 3 Mar 2000 18:09:58 +0200 From: Mike Peleah X-Mailer: The Bat! (v1.39) Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <10756.000303@mnc.md> To: chemistry@ccl.net Subject: XRay -> Cartesian coordinates Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit +======================---------------- --- -- - - - - . | Dear chemistry, : . I found XRay data in journal in following format. How could I convert'em into cartesian coordinates? --- cut --- Atomic coordinates (x10^4)... Atom X/a Y/b Z/c Ueq Ni 10000 2964(1) 3500 422(4) ... --- cut --- Best regards, Mike mailto:mike@mnc.md . : | . - - - - -- --- ----------------======================+