From chemistry-request@server.ccl.net Mon Jun 21 03:30:31 1999 Received: from sun.fqspl.com.pl. ([212.244.147.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA32447 for ; Mon, 21 Jun 1999 03:29:56 -0400 Received: from fqs4 by sun.fqspl.com.pl. (SMI-8.6/SMI-SVR4) id JAA15190; Mon, 21 Jun 1999 09:15:06 +0200 Message-Id: <199906210715.JAA15190@sun.fqspl.com.pl.> From: "Victor Anisimov" To: Subject: Re: MOPAC calculations Date: Mon, 21 Jun 1999 09:28:50 +0200 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1712.3 X-MimeOLE: Produced By Microsoft MimeOLE V4.71.1712.3 Dr Philippe CHAVATTE wrote: >I encounter some problems with MOPAC geometry optimizations which abort >because small changes in internal coordinates causing a large change in the >distance between chemically-bound atoms. >I would appreciate any suggestion on how to renumber the atoms. Try next options: 1) If you use EF method in geometry optimization you can restrict geometry deviations by keywords DDMAX=0.01 DDMIN=0.001 LET 2) Try to add keyword XYZ and perform optimization in Cartesian coordinates. 3) One can combine both mentioned methods. Victor. ========================================================================= Victor Anisimov, PhD, Software Researcher - Computational Chemistry FQS Poland, Palac Pugetow, ul. Starowislna 13-15, 31-038 Krakow, Poland Email: victor@fqspl.com.pl Tel.(+48 12) 429 4345 Fax(+48 12) 429 6124 ========================================================================= From chemistry-request@server.ccl.net Mon Jun 21 10:11:10 1999 Received: from mailrelay2.lrz-muenchen.de (mailrelay2.lrz-muenchen.de [129.187.254.102]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA03587 for ; Mon, 21 Jun 1999 10:11:07 -0400 Received: from olymp.cup.uni-muenchen.de by mailrelay2.lrz-muenchen.de; Mon, 21 Jun 1999 15:58:55 +0200 Received: by olymp.cup.uni-muenchen.de (AIX 3.2/UCB 5.64/4.03) id AA17217; Mon, 21 Jun 1999 15:52:43 +0200 Date: Mon, 21 Jun 1999 15:52:43 +0200 (MEST) From: Stefan Seidler To: mthompson@seanet.com Cc: chemistry@ccl.net Subject: Ring discovery algorithm Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Mark, try http://www.ccl.net/cgi-bin/ccl/day-index.cgi?1995+03+31 From: "Simon Kilvington" Date: Fri, 31 Mar 1995 13:59:47 +0100 (BST) Subject: Summary: Ring perception algorithms Another one: "An Algorithm for the Perception of Synthetically Important Rings" Gasteiger J., Jochum C., JCICS 19 (1979) 43-48. In babel-1.6 is a function find_rings() in the rings.c file. Stefan Seidler sseidler@olymp.cup.uni-muenchen.de From chemistry-request@server.ccl.net Mon Jun 21 22:37:11 1999 Received: from fg702-6.abct.polyu.edu.hk (fg702-6.abct.polyu.edu.hk [158.132.74.201]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA11031 for ; Mon, 21 Jun 1999 22:37:10 -0400 Received: from danpc.polyu.edu.hk (dannt.polyu.edu.hk [158.132.31.49]) by fg702-6.abct.polyu.edu.hk (8.8.8/8.8.8) with SMTP id KAA17918 for ; Tue, 22 Jun 1999 10:31:45 +0900 (HKST) Message-Id: <3.0.2.32.19990622102803.03036d80@fg702-6.abct.polyu.edu.hk> X-Sender: dkwmok@fg702-6.abct.polyu.edu.hk X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.2 (32) Date: Tue, 22 Jun 1999 10:28:03 +0800 To: CHEMISTRY@server.ccl.net From: Daniel Mok Subject: Problem with ARSI-RED BLAS Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear all, I've just installed SuSE 6.0 which use a 2.2.5 linux kernel. I downloaded the ARSI-RED Pentium Pro optimized BLAS library and want to use it to compile some packages. I've tried both version 1.1N and 1.1H. However, when I typed 'ar t blas_filename.a', ar reported file format not recoginsed. What's the problem? I think some of you must using it without any problem... Finally the filesize of the libraries I downloaded are: 1.1H 2600744 bytes 1.1N 3211318 bytes (These figures were reported by Windows.) Daniel Research fellow Department of Applied Biology and Chemical Technology The Hong Kong Polytechnic University