From chemistry-request@server.ccl.net Fri Jul 16 05:19:50 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA14103 for ; Fri, 16 Jul 1999 05:19:49 -0400 Received: from indigo.icqem.pi.cnr.it (indigo.icqem.pi.cnr.it [131.114.203.22]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id FAA02654 for ; Fri, 16 Jul 1999 05:12:29 -0400 (EDT) Received: from indigo.icqem.pi.cnr.it by indigo.icqem.pi.cnr.it via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id LAA15363; Fri, 16 Jul 1999 11:11:36 +0200 Message-ID: <378F04F4.BCB18A6B@indigo.icqem.pi.cnr.it> Date: Fri, 16 Jul 1999 11:09:59 +0100 From: Caterina Ghio Reply-To: kitty@indigo.icqem.pi.cnr.it Organization: ICQEM-CNR X-Mailer: Mozilla 4.5 (Macintosh; I; PPC) X-Accept-Language: en MIME-Version: 1.0 To: kalju@bioorganic.ucsb.edu, Chemistry@www.ccl.net Subject: Re:CCL:BSSE in calc. of activation energies? Content-Type: text/plain; charset=us-ascii; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 7bit Dear Kalju, sorry for answering so late, but I just saw your message of Feb. 12, 1999. In a paper of 1994, we addressed the problem of BSSE and geometry deformation. You can find it in JPC 98 (1994) 486-493. Please, notice that the third line of eq. (3) should end with a minus (-) sign (and not with = as mistyped). Hoping this can help Best regards Kitty -- PS. The CP paper is by Boys and BERNARDI (not Bernardini). We analyzed also limited CP corrections on rigid geometries in a series of papers: IJQC 32 (1987) 207-248. Most of the previous refs are contained in TCA 85 (1993) 167-187 and Mol. Engineering 2 (1992) 137-152. ============================================================================= Dr. Caterina Ghio c/o ICQEM _/_/_/ _/_/_/ _/_/_/ _/_/_/ _/ _/ Via Risorgimento 35 _/ _/ _/ _/ _/ _/_/ _/_/ 56126 PISA (Italy) _/ _/ _/ _/ _/_/_/ _/ _/ _/ Voice +39-050-918245 _/ _/ _/ _/ _/ _/ _/ _/ FAX +39-050-502270 _/_/_/ _/_/_/ _/_/_/ _/ _/_/_/ _/ _/ mobile 0347-8718495 Home: Via S. Martino 59 56125 PISA Tel. +39-050-502300 kitty@indigo.icqem.pi.cnr.it - http://www.icqem.pi.cnr.it/kitty/kittyEn ============================================================================= From chemistry-request@server.ccl.net Fri Jul 16 05:26:17 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 FAA14233 for ; Fri, 16 Jul 1999 05:26:16 -0400 Received: from fg702-6.abct.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 ESMTP id RAA01749 for ; Fri, 16 Jul 1999 17:22:53 +0900 (HKST) Message-ID: <378EF8E0.9362ABAF@fg702-6.abct.polyu.edu.hk> Date: Fri, 16 Jul 1999 17:18:24 +0800 From: Daniel Mok X-Mailer: Mozilla 4.61 [en] (Win95; I) X-Accept-Language: en,zh-TW,zh-CN MIME-Version: 1.0 To: CCL Subject: G: Compilation in Linux using g77? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I wonder has anyone tried to compile G94 or G98 under Linix using g77. I have tried to use f2c and successfully compile G94, but some executables do not function properly. While compiling G98 using f2c failed. I would appreciate any suggestion. Thanks Daniel -- Office: (852)-2766 5629 Fax: (852)-2364 9932 Department of Applied Biology and Chemical Technology The Hong Kong Polytechnic University. From chemistry-request@server.ccl.net Thu Jul 15 18:33:41 1999 Received: from schrodinger.com (root@thermidore.schrodinger.com [192.156.98.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA07637 for ; Thu, 15 Jul 1999 18:33:41 -0400 Received: from sandra.schrodinger.com (sandra.schrodinger.com [206.231.140.250]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id PAA16923 for ; Thu, 15 Jul 1999 15:26:30 -0700 Received: from localhost (shenkin@localhost) by sandra.schrodinger.com (8.8.5/8.8.5) with ESMTP id SAA24274 for ; Thu, 15 Jul 1999 18:24:15 -0400 X-Authentication-Warning: sandra.schrodinger.com: shenkin owned process doing -bs Date: Thu, 15 Jul 1999 18:24:14 -0400 (EDT) From: Peter Shenkin To: chemistry@server.ccl.net Subject: Re: CCL:MonteCarlo search In-Reply-To: <9907150935.ZM21353@modeling.farma.unige.it> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 15 Jul 1999, lo presti eleonora wrote: > Dear CCLers, > I am working with a set of flexible molecules containing a ciclopentyloxy > residue and I am getting thousands of conformers from MonteCarlo search. > By cluster analysis these conformers are grouped in two or three big families > instead of being uniformely grouped. Is this something that could happen with > very flexible molecules? Yes, it can happen, especially if there are strong intramolecular interactions that can form in several different ways. > Shall I take into consideration only the lead of the most populated groups or > all conformers selected by cluster analysis? That's harder to say. It depends on what you want to do. In XCluster, one thing we do is printout the "most representative" structure from a cluster. This is the one that is closest to the "average" structure (the latter being the "structure" each of whose atoms is at the centroid of the positions of the corresponding set of atoms in the cluster.) Of course, the average structure may not look much like a molecule. Hope this helps a little, -P. -- ********* Peter S. Shenkin; Schrodinger, Inc.; (201)433-2014 x111 ********* *********** shenkin@schrodinger.com; http://www.schrodinger.com *********** From chemistry-request@server.ccl.net Thu Jul 15 21:45:45 1999 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA09547 for ; Thu, 15 Jul 1999 21:45:44 -0400 Received: from syr.edu (curie.syr.edu [128.230.187.116]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id VAA22850 for ; Thu, 15 Jul 1999 21:38:36 -0400 (EDT) Sender: desingh@mailbox.syr.edu Message-ID: <378E8E50.78A861B8@syr.edu> Date: Thu, 15 Jul 1999 21:43:44 -0400 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Computational Chemistry List Subject: Re: CCL:MOVIE References: <377B725C.45F9A5C2@syr.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I have recieved a number of replies regarding movies of a MD simulation. An overwhelming majority of people have suggested that I use VMD http://www.ks.uiuc.edu/Research/vmd/ for this purpose. Other suggestions include the moviemaker utility inherent in SGI's as well as gopenmol http://laaksonen.csc.fi/gopenmol/gopenmol.html I would like to thank everyone who replied to my query Regards Deepak. Deepak Singh wrote: > > Hi, > > I have been asked to make a movie (preferably in avi format) of a MD > simulation for a high school program that we have. I am not quite sure > how to go about doing this. Note .. all my MD simulation have been > performed using CHARMM. > > Any help about methods or packages which can do this would be welcome. > > Regards > > Deepak. > > -- > ********************************************************************** > Deepak Singh Tel : (315)443 1739 (w) > Graduate Student (315)472 9659 (h) > Dept. of Chemistry Fax : (315)443 4070 > Syracuse University email : desingh@syr.edu > 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh > NY 13244 > > "Violence is the last refuge of the incompetent." --- Salvor Hardin > ********************************************************************** > > -= 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 -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@server.ccl.net Fri Jul 16 05:00:34 1999 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA13815 for ; Fri, 16 Jul 1999 05:00:31 -0400 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@server.ccl.net id AA20613; Fri, 16 Jul 99 16:52:47 -0700 Date: Fri, 16 Jul 1999 16:52:46 -0700 (PDT) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Compile autodock in linux Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Did anyone compile autodock 3.0 in linux successfully? And how to modify Makefile? Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From chemistry-request@server.ccl.net Fri Jul 16 06:55:04 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA16515 for ; Fri, 16 Jul 1999 06:55:01 -0400 Received: from euler.central.cranfield.ac.uk (euler.central.cranfield.ac.uk [138.250.48.9]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id GAA03698 for ; Fri, 16 Jul 1999 06:47:44 -0400 (EDT) Received: from [138.250.15.0] (helo=modelling) by euler.central.cranfield.ac.uk with smtp (Exim 2.12 #1) id 1155Wc-0007eW-00; Fri, 16 Jul 1999 11:47:30 +0100 Message-Id: <3.0.3.32.19990716115205.0099e100@mailboxes.ccc.cranfield.ac.uk> X-Sender: bi0100@mailboxes.ccc.cranfield.ac.uk X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Fri, 16 Jul 1999 11:52:05 +0100 To: kcramer@tripos.com From: Richard M Day Subject: LEAPFROG Cc: gareth@tripos.com, CHEMISTRY@www.ccl.net, b.chen@cranfield.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Kathe, and the LEAPFROG user fraternity. Earlier this year I sent an EMAIL to the CCL, regarding the reliability of the LEAPFROG binding free energy calculations for ligand ranking and you were kind enough to email me with some answers. I have been using LEAPFROG for a while now to try and propose some xxxxxx binding ligands using oligopeptides as the initial approach. Well to be completely honest none of the dozens of peptides proposed by LEAPFROG worked at all. This is a problem for me,because my PhD was to use de novo and rational design to try and find something. In the end I rationally designed a xxxxxxx with xxxxxx (censored) amino acids and this seems to work splendidly, phew... The key problem now is WHAT WENT WRONG ! and how could this be improved upon ? I have been trying to find literature where LEAPFROG has been evaluated, tried and tested by reproducing known ligands in binding site. I have access to a very powerfull literature tool known as BIDS (based at Bath Uni, UK. www.bids.ac.uk) this has the abstract of every quality journal since 1980. We cannot find a single reference that refers to LEAPFROG. Talking to the UK technical support at Tripos, the algorithms in LEAPFROG are proprietary and therefore information on the precalculation of interaction points, empirical binding scoring mechanism, forcefields used if any, means of geometry optimisation and so forth, are not available for the world to see. The only information I can find is a list of authors on the first page of LEAPFROG and some quite old references at the back. If LEAPFROG is based on the assumptions from these old references (after our literature research, these assumptions are often have several flaws, of which many have been addressed in later versions) then this program is due some severe maintainance, of which we assume is already done since this is a proprietary program. But has it ?! If this has been done then why not tell us exactly what assumptions it uses ! and to top that, give us the references that they have based the algorithm so we can use both chemical insight with more understanding where and why the algorithms propose non-sensible solutions. There have been some quite fantastic developments in de novo design recently, including CONCEPTS, BRANCH&BOUND, PRO_LIGAND. Why has not LEAPFROG adopted some new ideas ? I have heard from several sources that nobody is too bothered with de novo design today, but prefer VHTS with databases for initial lead finding. Even construct 3D stuctural databases with your own designer diversities. Databases of proprietary drug leads may contain upwards of 500,000 compounds, but these have been sourced from complexes with active centers often in deep clefts within proteins. What happens if you want to look at active sites with only quite shallow binding clefts or even surface binding sites. I cant imaging many compounds from such a database being a lead or "provoker" for such a surface borne active site. Well make your own database of structures and dock them !! -=-=-=-=-=-==-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-=-=- How are you supposed to design a diversity library for VHTS if you dont know where to take your "base" structures from ? Answer, the use of a de novo tool. The arguement that de novo design techniques are not worth developing because nobody wants them, is misguided. So to put it overly bluntly. Where is LEAPFROG 1999, to go with the maintenance fees ? Yours Faithfully, Richard Day. From chemistry-request@server.ccl.net Fri Jul 16 08:36:18 1999 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA17798 for ; Fri, 16 Jul 1999 08:36:17 -0400 Received: from allserv.rug.ac.be (allserv.rug.ac.be [157.193.40.42]) by mserv.rug.ac.be (8.9.0/8.9.0) with ESMTP id OAA01105 for ; Fri, 16 Jul 1999 14:29:02 +0200 (MET DST) Received: from houston (houston.rug.ac.be [157.193.89.160]) by allserv.rug.ac.be (8.9.0/8.9.0) with SMTP id OAA11352 for ; Fri, 16 Jul 1999 14:29:00 +0200 (MET DST) Received: by localhost with Microsoft MAPI; Fri, 16 Jul 1999 14:29:05 +0200 Message-ID: <01BECF97.8E9FEF10.jeanluc.verschelde@rug.ac.be> From: Administrator To: "'chemistry@ccl.net'" Subject: autodock Date: Fri, 16 Jul 1999 14:29:03 +0200 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Encoding: 18 TEXT Dear all, I had to change MAX_TORS (constants.h) to a higher value (50). Execution of the program ends with a core dump and a 'Segmentation fault' message. I appreciate any help. Jean-Luc --------------------------------------------------------------------------------------------------------------------- Verschelde Jean-Luc Department of Medical Protein Research (VIB 09) and Department of Biochemistry, Faculty of Medicine, University Ghent, K.L. Ledeganckstraat 35 Ghent. Tel. 32 (9) 2645306 Fax. 32 (9) 2645279 E-mail: jeanluc.verschelde@rug.ac.be ---------------------------------------------------- From chemistry-request@server.ccl.net Fri Jul 16 09:44:58 1999 Received: from mirage.nlink.com.br (mirage.nlink.com.br [200.249.195.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA18858 for ; Fri, 16 Jul 1999 09:44:56 -0400 Received: from cida-gustavo (d-c18-041.nlink.com.br [200.249.195.169]) by mirage.nlink.com.br (8.9.3/8.9.1) with SMTP id KAA01268 for ; Fri, 16 Jul 1999 10:37:22 -0300 (EST) Message-ID: <002b01becf8f$db9e2500$96c3f9c8@cida-gustavo> From: "NLink" To: Subject: Localized Orbitals Date: Fri, 16 Jul 1999 10:32:59 -0300 Dear All, Could someone indicate me a software able to visualize localized orbitals from MOPAC output? Thanks, Gustavo Seabra. From chemistry-request@server.ccl.net Fri Jul 16 10:18:01 1999 Received: from comsig.nibsc.ac.uk (comsig.nibsc.ac.uk [193.62.43.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA19444 for ; Fri, 16 Jul 1999 10:18:00 -0400 Received: from nibsc.ac.uk (dlinmf.nibsc.ac.uk [193.62.42.144]) by comsig.nibsc.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id PAA11396; Fri, 16 Jul 1999 15:10:31 +0100 (BST) Message-ID: <378F3D04.CA137961@nibsc.ac.uk> Date: Fri, 16 Jul 1999 15:09:08 +0100 From: Mark Forster Organization: NIBSC X-Mailer: Mozilla 4.05 [en] (Win95; I) MIME-Version: 1.0 To: Richard M Day , chemistry@server.ccl.net Subject: Re: CCL:LEAPFROG References: <3.0.3.32.19990716115205.0099e100@mailboxes.ccc.cranfield.ac.uk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Richard This posting touches on a theme that was raised in a question a few days ago discussing the differences between protein secondary structure prediction in Weblab Viewer (MSI) and Rasmol. The issue is one of the publication of the underlying algorithm within a piece of code. It is this that represents the real intellectual input and needs to be visible, in order to be judged, when the method is used as part of a scientific publication. Weblab Viewer and Rasmol may use somewhat different algorithms, they may have different behaviour, but at least the Rasmol code is available and anyone who is interested can study the code, work out what is happening, and posibly even improve the method. If the code is not available then the onus is on the program supplier to document the program to such an extent that the algorithm is clear. In fairness to MSI they are document most of their programs to a high level of detail. I cannot comment on Leapfrog as a specific case, but if the vendor claims a method to be proprietary, and the algorithm is not described in detail, or at all, then the buyer only has the performance on a limited number of test cases that they can use to evaluate the product. Caveat Emptor. Bye for now, Mark F Richard M Day wrote: > Dear Kathe, and the LEAPFROG user fraternity. > > Earlier this year I sent an EMAIL to the CCL, regarding the reliability of > the LEAPFROG binding free energy calculations for ligand ranking and you > were kind enough to email me with some answers. > > I have been using LEAPFROG for a while now to try and propose some xxxxxx > binding ligands using oligopeptides as the initial approach. Well to be > completely honest none of the dozens of peptides proposed by LEAPFROG > worked at all. This is a problem for me,because my PhD was to use de novo > and rational design to try and find something. In the end I rationally > designed a xxxxxxx with xxxxxx (censored) amino acids and this seems to > work splendidly, phew... > > The key problem now is WHAT WENT WRONG ! and how could this be improved upon ? > > I have been trying to find literature where LEAPFROG has been evaluated, > tried and tested by reproducing known ligands in binding site. I have > access to a very powerfull literature tool known as BIDS (based at Bath > Uni, UK. www.bids.ac.uk) this has the abstract of every quality journal > since 1980. > > We cannot find a single reference that refers to LEAPFROG. > > Talking to the UK technical support at Tripos, the algorithms in LEAPFROG > are proprietary and therefore information on the precalculation of > interaction points, empirical binding scoring mechanism, forcefields used > if any, means of geometry optimisation and so forth, are not available for > the world to see. The only information I can find is a list of authors on > the first page of LEAPFROG and some quite old references at the back. > > If LEAPFROG is based on the assumptions from these old references (after > our literature research, these assumptions are often have several flaws, > of which many have been addressed in later versions) then this program is > due some severe maintainance, of which we assume is already done since this > is a proprietary program. But has it ?! If this has been done then why not > tell us exactly what assumptions it uses ! and to top that, give us the > references that they have based the algorithm so we can use both chemical > insight with more understanding where and why the algorithms propose > non-sensible solutions. > > There have been some quite fantastic developments in de novo design > recently, including CONCEPTS, BRANCH&BOUND, PRO_LIGAND. Why has not > LEAPFROG adopted some new ideas ? > > I have heard from several sources that nobody is too bothered with de novo > design today, but prefer VHTS with databases for initial lead finding. Even > construct 3D stuctural databases with your own designer diversities. > > Databases of proprietary drug leads may contain upwards of 500,000 > compounds, but these have been sourced from complexes with active centers > often in deep clefts within proteins. What happens if you want to look at > active sites with only quite shallow binding clefts or even surface binding > sites. I cant imaging many compounds from such a database being a lead or > "provoker" for such a surface borne active site. > > Well make your own database of structures and dock them !! > -=-=-=-=-=-==-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-=-=- > > How are you supposed to design a diversity library for VHTS if you dont > know where to take your "base" structures from ? Answer, the use of a de > novo tool. The arguement that de novo design techniques are not worth > developing because nobody wants them, is misguided. > > So to put it overly bluntly. > > Where is LEAPFROG 1999, to go with the maintenance fees ? > > Yours Faithfully, > > Richard Day. > > -= 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 -- Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel +44 (0)1707 654753 FAX +44 (0)1707 646730 E-mail mforster@nibsc.ac.uk From chemistry-request@server.ccl.net Fri Jul 16 10:21:46 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA19531 for ; Fri, 16 Jul 1999 10:21:46 -0400 Received: from theory.tc.cornell.edu (THEORY.TC.CORNELL.EDU [128.84.30.174]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id KAA08907 for ; Fri, 16 Jul 1999 10:14:28 -0400 (EDT) Received: from tc.cornell.edu (REN.TC.CORNELL.EDU [128.84.244.22]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with ESMTP id KAA10627 for ; Fri, 16 Jul 1999 10:14:29 -0400 Sender: richard@tc.cornell.edu Message-ID: <378F3E31.FA2E94BE@tc.cornell.edu> Date: Fri, 16 Jul 1999 10:14:09 -0400 From: Richard Gillilan X-Mailer: Mozilla 4.5 [en] (X11; I; IRIX 6.2 IP22) X-Accept-Language: en MIME-Version: 1.0 CC: CHEMISTRY@www.ccl.net Subject: Re: CCL:LEAPFROG References: <3.0.3.32.19990716115205.0099e100@mailboxes.ccc.cranfield.ac.uk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Richard M Day wrote: . . . > > I have heard from several sources that nobody is too bothered with de novo > design today, but prefer VHTS with databases for initial lead finding. Even > construct 3D stuctural databases with your own designer diversities. . . . > The arguement that de novo design techniques are not worth > developing because nobody wants them, is misguided. > I'd be interested to hear from others about this. Is de novo design passe? What do most groups use docking for? Richard Gillilan Cornell Theory Center From chemistry-request@server.ccl.net Fri Jul 16 13:00:30 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA21656 for ; Fri, 16 Jul 1999 13:00:30 -0400 Received: from sp2n17.missouri.edu (sp2n17-t.missouri.edu [128.206.2.27]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id MAA13112 for ; Fri, 16 Jul 1999 12:53:10 -0400 (EDT) Received: from sp2n23-t.missouri.edu (sp2n23.missouri.edu [128.206.2.84]) by sp2n17.missouri.edu (8.9.0/8.9.0) with ESMTP id LAA59290 for ; Fri, 16 Jul 1999 11:52:52 -0500 Received: from localhost (c697999@localhost) by sp2n23-t.missouri.edu (8.9.0/8.9.0) with SMTP id LAA156904 for ; Fri, 16 Jul 1999 11:52:51 -0500 X-Authentication-Warning: sp2n23-t.missouri.edu: c697999 owned process doing -bs Date: Fri, 16 Jul 1999 11:52:51 -0500 (CDT) From: Raelene X-Sender: c697999@sp2n23-t.missouri.edu To: chemistry@www.ccl.net Subject: ZPE scaling factors... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Does anyone know offhand what the scaling factors for HF/LANL2DZ and B3LYP/LANL2DZ are or where I can find them? Thanks, Raelene *********************************************************************** "Oh goody, my Neils Bohr swimsuit calender has finally arrived..." MST3K, The Movie *********************************************************************** A. R. Lawrence Plummer Group 125 Chemistry Bldg University of Missouri - Columbia Home: 573-445-7091 Work: 573-882-6077 E-mail: c697999@showme.missouri.edu