From churca@opium.q1.fcen.uba.ar Wed Jun 11 15:48:19 1997 Received: from opium.q1.fcen.uba.ar for churca@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id PAA16187; Wed, 11 Jun 1997 15:25:42 -0400 (EDT) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id QAA06116 for ; Wed, 11 Jun 1997 16:16:22 -0300 Date: Wed, 11 Jun 1997 16:16:21 -0300 (ARST) From: Ojitos To: chemistry@www.ccl.net Subject: Qsar programs In-Reply-To: <9705301821.ZM27530@guiness.imb-jena.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi. I'm intersted in any a program that can make a regresion analisis of a group of descriptors for a molecule and a set of analogues. Does anyone know of a program for modeling drug receptor interaction with semiempirical or ab initio methods? Thanks. Adrian Turjanski churca@q1.fcen.uba.ar From berriz@chasma.harvard.edu Wed Jun 11 16:48:18 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id QAA17048; Wed, 11 Jun 1997 16:46:27 -0400 (EDT) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA16376; Wed, 11 Jun 1997 16:42:00 -0400 Date: Wed, 11 Jun 1997 16:42:00 -0400 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9706112042.AA16376@chasma.harvard.edu> To: chemistry@www.ccl.net Subject: iso MATRIX MANIPULATION libs Dear netters: I'm writing some C code that must perform many multiplications of small, non-square matrices of various shapes and sizes. Can anyone recommend a good, convenient, freely available matrix manipulation C library? Thanks for your help! Gabriel Berriz berriz@chasma.harvard.edu From aholder@CCTR.UMKC.EDU Wed Jun 11 16:56:11 1997 Received: from ns3.umkc.edu for aholder@CCTR.UMKC.EDU by www.ccl.net (8.8.3/950822.1) id QAA17005; Wed, 11 Jun 1997 16:32:41 -0400 (EDT) Received: from holder.chem.umkc.edu by ns3.umkc.edu (5.65v3.2/1.1.10.5/01Jan97-0538PM) id AA16649; Wed, 11 Jun 1997 15:30:42 -0500 X-Mailer: InterCon tcpCONNECT4 4.0.3 (Macintosh) Mime-Version: 1.0 Message-Id: <9706111530.AA40193@134.193.11.2> Date: Wed, 11 Jun 1997 15:30:40 -0500 From: "Andy Holder" To: Ojitos , chemistry@www.ccl.net Subject: Re: CCL:Qsar programs Content-Type: Multipart/Mixed;boundary=part_AFC475200014EC2D00000011 --part_AFC475200014EC2D00000011 Content-Type: Text/Plain; charset=US-ASCII Content-Disposition: Inline Dear Dr. Turjanski and Netters, In reply to: > I'm intersted in any a program that can make a regresion analisis of > a group of descriptors for a molecule and a set of analogues. > > Does anyone know of a program for modeling drug receptor interaction > with semiempirical or ab initio methods? Semichem's CODESSA and AMPAC do this quite nicely for a variety of properties. Take a look at our web page or contact me directly as noted below. ******** Note New Address Below! ******** Best regards, Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER President Semichem, Inc. || Email: andy@semichem.com 7204 Mullen || Web: http://www.semichem.com Shawnee, KS, 66216 || Phone Number: (913) 268-3271 || Fax Number: (913) 268-3445 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= --part_AFC475200014EC2D00000011-- From charwel@chrs1.chem.lsu.edu Wed Jun 11 17:07:49 1997 Received: from chrs1.chem.lsu.edu for charwel@chrs1.chem.lsu.edu by www.ccl.net (8.8.3/950822.1) id QAA17041; Wed, 11 Jun 1997 16:40:38 -0400 (EDT) Received: by chrs1.chem.lsu.edu (AIX 4.1/UCB 5.64/4.03) id AA41242; Wed, 11 Jun 1997 15:44:01 -0500 Date: Wed, 11 Jun 1997 15:44:01 -0500 (CDT) From: Chris Harwell To: chemistry@www.ccl.net Cc: Chris Harwell Subject: Re: CCL: summary of color change animation responses In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="-2111339409-2078917053-866061841=:18084" This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. ---2111339409-2078917053-866061841=:18084 Content-Type: TEXT/PLAIN; charset=US-ASCII Thank you all for your responses to my animation query. Responses (minus names) are attatched. They have also been posted at http://www.chem.lsu.edu/htdocs/people/crharwell/anim.htm in the same form. Chris Harwell charwel@chrs1.chem.lsu.edu http://www.chem.lsu.edu/htdocs/people/crharwell/index.html Louisiana State University; 232 Choppin Hall F7; Baton Rouge LA 70803 "Everything positive originates in a positive attitude from someone" :> ---2111339409-2078917053-866061841=:18084 Content-Type: TEXT/PLAIN; charset=US-ASCII; name="anim.txt" Content-Transfer-Encoding: BASE64 Content-ID: Content-Description: U2ltcGxlIEFuaW1hdGlvbiBMaW5rcyBmb3IgQXRvbXMgJiBNb2xlY3VsZXMN Cg0KVGhlc2UgYXJlIGluIHJlc3BvbmNlIHRvIGEgQ0NMIHF1ZXJ5IGZvciBh IHByb2dyYW0gdG8gYW5pbWF0ZSBwaWN0dXJlcyBvZg0KbW9sZWN1bGVzIGFu ZCBjaGFuZ2UgY29sb3IgKHRvIHJlcHJlc2VudCBjaGFyZ2UpIGR1cmluZyB0 aGUgcHJvY2Vzcy4NCi0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0N Cg0KICAgKiBTcGFydGFuIGh0dHA6Ly93d3cud2F2ZWZ1bi5jb20NCiAgICAg ICAgICBUaGlzIHNlZW1zIHRvIGJlIGRvLWFibGUgaW4gdW5peCBTcGFydGFu IChzdXBwb3J0cyBBSVg0LjEpIHdoaWNoDQogICAgIGlzIGNvbW1lcmNpYWwu 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Date: Wed, 11 Jun 1997 17:01:44 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Gausssian Basis for CH4. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters, I wonder if somebody can tell me where I can find a good basis set for CH4. Thanks. From genghis@darkwing.uoregon.edu Wed Jun 11 20:48:20 1997 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id TAA17990; Wed, 11 Jun 1997 19:51:30 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.5/8.8.5) with SMTP id QAA04965 for ; Wed, 11 Jun 1997 16:51:29 -0700 (PDT) Date: Wed, 11 Jun 1997 16:51:28 -0700 (PDT) From: Dale Andrew Braden To: cclpost Subject: wavefunction stability Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I have just come across an old article (Theor. Chim. Acta 48 (1978) 103) in which the authors indicate that RHF-->UHF wavefunction instabilities are quite common. From reading the literature, it seems that people rarely check HF wavefunctions for stability. What I am wondering is how seriously calculated molecular properties-- particularly vibrational frequencies-- are affected by the use of unstable HF wavefunctions. Likewise, Moller-Plesset results are also questionable. And even if one can find a UHF solution for a closed-shell system, at the HF/MP level this often introduces a high degree of spin contamination, which should render the calculated molecular properties equally unreliable. What thoughts do people have on this matter? Best regards, Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu