From chemistry-request@server.ccl.net Mon Nov 4 04:25:53 2002 Received: from aspirine.u-strasbg.fr ([130.79.84.250]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA49PqC22494 for ; Mon, 4 Nov 2002 04:25:53 -0500 Received: from pharma.u-strasbg.fr (lead2.u-strasbg.fr [130.79.85.21]) (authenticated) by aspirine.u-strasbg.fr (8.10.2/8.10.2) with ESMTP id gA49NAS13387 for ; Mon, 4 Nov 2002 10:23:15 +0100 Message-ID: <3DC63D15.5090309@pharma.u-strasbg.fr> Date: Mon, 04 Nov 2002 10:25:41 +0100 From: Antoine Logean User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; fr-FR; rv:0.9.4.1) Gecko/20020314 Netscape6/6.2.2 X-Accept-Language: fr-fr MIME-Version: 1.0 To: chemistry@ccl.net Subject: ClustalX phylogenic tree visualization Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear All, I have downloaded ClustalX from ftp://ftp.ebi.ac.uk/pub/software/dos/clustalx for Windows. It works fine. My question is how can I generate a nice picture of the phylogenic tree calculated by Clustalx and stored in the file my_phylogenic_tree.ph ? Thank you Antoine From chemistry-request@server.ccl.net Mon Nov 4 08:26:53 2002 Received: from Snoopy.UCIS.Dal.Ca ([129.173.1.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA4DQrC29309 for ; Mon, 4 Nov 2002 08:26:53 -0500 Received: from chem1.chem.dal.ca (CHEM1.Chem.Dal.Ca [129.173.17.47]) by Snoopy.UCIS.Dal.Ca (8.10.1/8.10.1) with ESMTP id gA4DQq115430 for ; Mon, 4 Nov 2002 09:26:52 -0400 (AST) Message-Id: <200211041326.gA4DQq115430@Snoopy.UCIS.Dal.Ca> Received: from CHEM1/SpoolDir by chem1.chem.dal.ca (Mercury 1.40); 4 Nov 102 09:26:51 -0400 Received: from SpoolDir by CHEM1 (Mercury 1.40); 4 Nov 102 09:21:43 -0400 From: "ZHIJIAN WU" Organization: Chemistry, Dalhousie University To: chemistry@ccl.net Date: Mon, 4 Nov 2002 09:21:40 -0400 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: cpcm converge problem Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01b) Hi, Thanks for the reply about my questions on the optimization of charged species in solution from Dr. John Mckelvey and Dr. Andreas Klamt. However, when I tried to optimize the charged molecules with PCM (DPCM) and CPCM (Cosmo), it seems the optimization nevers converges (oscillating). Before the PCM and CPCM calculation, the optimization of the same charged molecules converges very well on the gas phase and solution using Onsager model. Is there any comments on what keywords should I put in order to converge using PCM or CPCM models? During the CPCM optimization, I also got some warning message as follows: ....... #b3lyp/6-31g(d,p) opt=readfc scrf=cpcm ..... Warning: electronic charge 138 neglected Warning: electronic charge 148 neglected Warning: electronic charge 400 neglected Added Sphere Between RE Surface 17 15 and 4 1.28715 1.14982 18 15 and 10 1.64526 2.70163 ------------------------------------------------------ ------------------------------------------------------------------------------ AT CONVERGENCE 469 Tesserae over a maximum of 1500 Surface Area (Ang**2) = 240.17308 Volume (Ang**3) = 251.83557 Error on NUCLEAR pol.charges = 0.02780 Error on ELECTR. pol.charges =-0.04214 ................... Warning: electronic charge 473 neglected Electronic charge 477 has a negative value: -0.613816 Hint: increase the number of tesserae or change the molecule orientation Warning: electronic charge 146 neglected Warning: electronic charge 151 neglected Warning: electronic charge 473 neglected Electronic charge 477 has a negative value: -0.613816 Hint: increase the number of tesserae or change the molecule orientation Added Sphere Between RE Surface 17 15 and 10 1.64067 3.21324 ------------------------------------------------------ ------------------------------------------------------------------------------ AT CONVERGENCE 477 Tesserae over a maximum of 1500 Surface Area (Ang**2) = 240.46224 Volume (Ang**3) = 251.42256 Error on NUCLEAR pol.charges = 0.01528 Error on ELECTR. pol.charges =-0.03025 ------------------------------------------------------------------------------ Any comments? Should I increase Tesserae points (I use the default, 60)? Many thanks. Z. J. Wu Department of Chemistry Dalhousie University Canada >From: jmmckel@attglobal.net >Reply-To: jmmckel@attglobal.net >To: "Dr. Andreas Klamt" >CC: Zhijian Wu , chemistry@ccl.net >Subject: Re: CCL:solvation energy >Date: Fri, 27 Sep 2002 15:26:46 +0000 > >In addition, a molecule with 0.0 dipole moment might not get solvated in a dipole model... charged or not, ... say 1,4 dioxane, or >1,4 diazine..certainly soluble in a lot of solvents... Also, one can disolve 1gr of benzene per liter of water. > > >John McKelvey >"Dr. Andreas Klamt" wrote: > > > For a charged species the dipole moment is only defined if you specify an almost arbitrary reference point. Anyway, solvation > > energies for charged species mainly depend on the details of the charge distribution and they strongly depend on the shape of > > the cavity. Just forget about simple Onsager models. Use PCM or COSMO. > > > > Andreas Klamt > > > > Zhijian Wu schrieb: > > > > > > Hi, cclers, > > > > > > Does anyone know that for the charged speices (say, +1 and -1), how accurate of the Onsager Model (based on dipole moment) on > > > the solvation energy? > > > > > > Thank you very much for your help! > > > > > > Regards, > > > > > > Zhijian Wu > > > Dr. Andreas Klamt > > COSMOlogic GmbH&CoKG > > Burscheider Str. 515 > > 51381 Leverkusen, Germany > > > > Tel.: 49-2171-73168-1 Fax: ...-9 > > e-mail: andreas.klamt@cosmologic.de > > web: www.cosmologic.de > > --------------------------------------------------------------------- ----------- > > COSMOlogic > > Your Competent Partner for > > Computational Chemistry and Fluid Thermodynamics From chemistry-request@server.ccl.net Sun Nov 3 08:55:12 2002 Received: from mail-b.bcc.ac.uk ([144.82.100.22]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA3DtBw26540 for ; Sun, 3 Nov 2002 08:55:11 -0500 Received: from socrates-a.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (Mailer) with ESMTP; Sun, 3 Nov 2002 13:55:10 +0000 Received: (from uccatvm@localhost) by socrates-a.ucl.ac.uk (8.11.6+Sun/8.9.3) id gA3Dt9H12880; Sun, 3 Nov 2002 13:55:10 GMT From: uccatvm Message-Id: <200211031355.gA3Dt9H12880@socrates-a.ucl.ac.uk> Subject: Re:NWChem To: chemistry@ccl.net (CCL) Date: Sun, 3 Nov 2002 13:55:09 +0000 (GMT) Cc: T.vanMourik@ucl.ac.uk (Tanja van Mourik) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Gregory and Dmitry, Gregory Shamov wrote: > > The main advantage of Gamess (Gaussian, Jaguar, Qchem, ...) over > > NWChem is that Gamess, in general, is stable, and NWChem, in general, > > is not. I don't have experience with Gamess, but I have used Gaussian and NWChem a lot. I have run NWChem on small and large machines, including Linux clusters, Suns, T3Es and SGIs, and I never experienced any stability problems. > > > > And there are some minor disadvantages of NWChem. First, it slow. Very > > slow. At single CPU it is about 2-4 times slower than Gamess. The > > NWChem team says it is because NWChem is designed to be very > > scalable code to use on hundreds and thousands CPUs. I believe it is > > true, but for commonly used small clusters (8-16 CPUs) Gamess > > outperforms NWChem. It is true that NWChem is slower than Gaussian on a single processor. However, the main advantage of NWChem is its, indeed, excellent scalability, and that holds for small as well as large clusters, for shared-memory as well as distributed-memory machines. In addition, because of its distributed data approach, it can handle larger calculations on parallel machines where programs that use a replicated-data approach are limited by the memory per processor (like Gaussian or Q-Chem). > > > > Moreover, NWChem (at least in some cases) running on the small cluster > > (say, 8 CPUs) gives no normal speedup painting! I.e., wall times for > > the same task are not smoothly decreasing with increasing CPU number, > > but are changing randomly. Perhaps in the case on 1000 CPUs cluster This is very strange, because I don't see that behaviour. I get very nice speedups with NWChem, on small as well as larger clusters. Running on 2 or 4 nodes, I generally get speedups of close to 2 and 4 on different architectures (that's for running ab initio - like SCF and MP2 - calculations). Even on Linux clusters connected by only fast ethernet I get speedups of 6.65 for running on 4 dual processors. With Gaussian, I can only run parallel within a dual processor box of my Linux cluster (because I don't have Linda), and I do not always get any speedup, as only part of Gaussian is parallelised. On the T3E, I could only use NWChem as I failed to run large (128-256-processor) calculations with Gaussian (because of the memory limitation). Thus, in general I use Gaussian for single-processor calculations, and NWChem for parallel calculations. > > +\- 8 CPUs means nothing, aha, aha, but for small cluster every CPU > > means a lot. :-) The same task calculated with Gamess on the same > > cluster scales properly. > > > > There are a lot of methods implemented in NWChem: DFT, CCSD, CPMD, > > classical MD, etc. But DFT (both grid-based and grid-free) and CCSD > > methods are implemented in the latest versions of Gamess too, it is > > possible to integrate Tinker with Gamess to do QM\MM and MD > > calculations, and there is standalone free and cool CPMD program. > > > > So i think you better use these codes unless you have 1000CPUs > > cluster. As I mentioned above, as I do not have any experience with Gamess, I cannot comment on its performance on small clusters, but in my experience NWChem does scale very nicely on these machines. In addition, the online manual (http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html) is searchable, which I find very helpful, and although it doesn't have official support, the authors are very responsive to questions and problems on the nwchem mailing list. Thus, if you experience serious problems with NWChem, it may be worthwhile trying to get some feedback. Best wishes, Tanja -- ===================================================================== Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik@ucl.ac.uk London WC1H 0AJ, UK home: tanja_van_mourik@btopenworld.com http://www.chem.ucl.ac.uk/people/vanmourik/index.html ===================================================================== From chemistry-request@server.ccl.net Mon Nov 4 06:09:47 2002 Received: from mailhub1.shef.ac.uk ([143.167.1.9]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA4B9lC25866 for ; Mon, 4 Nov 2002 06:09:47 -0500 Received: from ramsley.shef.ac.uk ([143.167.103.254]) by mailhub1.shef.ac.uk with esmtp (Exim 3.22 #4) id 188f6z-0004cc-00; Mon, 04 Nov 2002 11:09:41 +0000 Received: from RAMSLEY/SpoolDir by ramsley.shef.ac.uk (Mercury 1.48); 4 Nov 02 11:09:45 +0100 Received: from SpoolDir by RAMSLEY (Mercury 1.48); 4 Nov 02 11:09:41 +0100 Received: from cisrg_04 (143.167.100.141) by ramsley.shef.ac.uk (Mercury 1.48) with ESMTP; 4 Nov 02 11:09:34 +0100 From: "Nick Rhodes" Organization: CISRG, Information Studies To: chemistry@ccl.net Date: Mon, 04 Nov 2002 11:09:32 -0000 MIME-Version: 1.0 Subject: Re: CCL:ClustalX phylogenic tree visualization CC: Antoine Logean Message-ID: <3DC6556C.9725.FBB58FA@localhost> X-Confirm-Reading-To: "Nick Rhodes" X-pmrqc: 1 Priority: normal In-reply-to: <3DC63D15.5090309@pharma.u-strasbg.fr> X-mailer: Pegasus Mail for Windows (v4.02a) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body On 4 Nov 2002 at 10:25, Antoine Logean wrote: > I have downloaded ClustalX from > ftp://ftp.ebi.ac.uk/pub/software/dos/clustalx for Windows. It works > fine. My question is how can I generate a nice picture of the phylogenic > tree calculated by Clustalx and stored in the file my_phylogenic_tree.ph ? You need TreeDraw (or something similar). There's a tutorial that should provide all the information that you need: http://virgil.ruc.dk/kurser/Sekvens/Treedraw.htm Nick Rhodes ***************************************************************** Nick Rhodes (Programme Development Officer, MSc Chemoinformatics), Computational Information Systems Research Group, Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, South Yorkshire, S1 4DP, United Kingdom. ------------- Hallam Grange Lawn Tennis Club http://www.hallamgrange.org.uk From chemistry-request@server.ccl.net Sun Nov 3 01:23:43 2002 Received: from mail.bancorp.ru ([217.107.81.59]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA36Ngw14892 for ; Sun, 3 Nov 2002 01:23:42 -0500 Received: from 81.25.172.61 (61-kazan.telebit.ru [81.25.172.61] (may be forged)) by mail.bancorp.ru (8.11.3/8.11.3) with ESMTP id gA36NV722199; Sun, 3 Nov 2002 09:23:32 +0300 Date: Sun, 3 Nov 2002 09:21:29 +0300 From: Gregory Shamov X-Mailer: The Bat! (v1.61) Personal Reply-To: Gregory Shamov Organization: KSU X-Priority: 3 (Normal) Message-ID: <97523713.20021103092129@bancorp.ru> To: "Dmitry Rozmanov" CC: CCL Subject: Re: CCL:NWChem In-Reply-To: <010d01c282cd$3fc9c6d0$0203a8c0@goblin> References: <010d01c282cd$3fc9c6d0$0203a8c0@goblin> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello Dmitry, Sunday, November 3, 2002, 3:09:16 AM, you wrote: DR> Hi. DR> Does anybody use NVChem? I have tryed to use NWChem 4.0 and 4.01. DR> Does it have any advantages over Gamess-US? NO. The main advantage of Gamess (Gaussian, Jaguar, Qchem, ...) over NWChem is that Gamess, in general, is stable, and NWChem, in general, is not. And there are some minor disadvantages of NWChem. First, it slow. Very slow. At single CPU it is about 2-4 times slower than Gamess. The NWChem team says it is because NWChem is designed to be very scalable code to use on hundreds and thousands CPUs. I believe it is true, but for commonly used small clusters (8-16 CPUs) Gamess outperforms NWChem. Moreover, NWChem (at least in some cases) running on the small cluster (say, 8 CPUs) gives no normal speedup painting! I.e., wall times for the same task are not smoothly decreasing with increasing CPU number, but are changing randomly. Perhaps in the case on 1000 CPUs cluster +\- 8 CPUs means nothing, aha, aha, but for small cluster every CPU means a lot. :-) The same task calculated with Gamess on the same cluster scales properly. There are a lot of methods implemented in NWChem: DFT, CCSD, CPMD, classical MD, etc. But DFT (both grid-based and grid-free) and CCSD methods are implemented in the latest versions of Gamess too, it is possible to integrate Tinker with Gamess to do QM\MM and MD calculations, and there is standalone free and cool CPMD program. So i think you better use these codes unless you have 1000CPUs cluster. -- Best regards, Gregory Shamov mailto:gas5x@bancorp.ru From chemistry-request@server.ccl.net Mon Nov 4 06:20:06 2002 Received: from century.fen.bilkent.edu.tr ([139.179.97.100]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA4BK4C26166 for ; Mon, 4 Nov 2002 06:20:04 -0500 Received: from fen.bilkent.edu.tr (fenII-121.fen.bilkent.edu.tr [139.179.97.239]) by century.fen.bilkent.edu.tr (8.9.1/8.9.1) with ESMTP id NAA19105 for ; Mon, 4 Nov 2002 13:15:05 +0200 (EET) Message-ID: <3DC6588E.6020803@fen.bilkent.edu.tr> Date: Mon, 04 Nov 2002 13:22:54 +0200 From: Ulrike Salzner Organization: Bilkent University User-Agent: Mozilla/5.0 (Windows; U; Win98; en-US; rv:0.9.4) Gecko/20011128 Netscape6/6.2.1 X-Accept-Language: en-us MIME-Version: 1.0 To: chemistry@ccl.net Subject: polyene spectra Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Thanks to everyone who replied. It looks like the oldest reference to the 1/n dependence of excitation energies in conjugated hydrocarbons is: H. Kuhn, A Quantum-mechanical Theory of Light Absorption of Organic Dyes And Similar Compounds, J. Chem. Phys. 1949, 17, 1198-1212. I have not yet read the article because I need to find a library in Turkey that has the back issues of J. Chem. Phys., but from the e-mails I gather that the relationship was derived for the particle in a box model. Regards, Ulrike Salzner From chemistry-request@server.ccl.net Mon Nov 4 10:00:16 2002 Received: from mercury.chem.northwestern.edu ([129.105.116.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA4F0GC00353 for ; Mon, 4 Nov 2002 10:00:16 -0500 Received: from localhost (fparnold@localhost) by mercury.chem.northwestern.edu (8.11.6+Sun/8.11.3) with ESMTP id gA4F0G405833 for ; Mon, 4 Nov 2002 09:00:16 -0600 (CST) Date: Mon, 4 Nov 2002 09:00:16 -0600 (CST) From: "Fred P. Arnold" To: CCL Subject: Re: CCL:Re:NWChem In-Reply-To: <200211031355.gA3Dt9H12880@socrates-a.ucl.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII One should point out, and the manual does as well, that since NWChem passes a significant amount of data around, you will need faster than 100Mb/s ethernet for most portions of the code to run efficiently in parallel. On the other hand, we use GAMESS-US, and it's scaling is excellent on 4-16 node clusters interconnected by fast ethernet (100mb/s) for most of the common portions of the code. Analytical gradients are still not well parallelized, but numeric ones are. -Fred Frederick P. Arnold, Jr. NUIT, Northwestern U. f-arnold@northwestern.edu From chemistry-request@server.ccl.net Mon Nov 4 09:14:22 2002 Received: from smtp801.mail.sc5.yahoo.com ([66.163.168.180]) by server.ccl.net (8.11.6/8.11.0) with SMTP id gA4EEMC31158 for ; Mon, 4 Nov 2002 09:14:22 -0500 Received: from adsl-68-72-102-119.dsl.chcgil.ameritech.net (HELO localhost) (a-beim@sbcglobal.net@68.72.102.119 with plain) by smtp-sbc-v1.mail.vip.sc5.yahoo.com with SMTP; 4 Nov 2002 14:14:10 -0000 Date: Mon, 4 Nov 2002 08:13:29 -0600 Subject: Re: CCL:polyene spectra Content-Type: text/plain; charset=US-ASCII; format=flowed Mime-Version: 1.0 (Apple Message framework v482) Cc: chemistry@ccl.net To: Ulrike Salzner From: Geoff Hutchison In-Reply-To: <3DC6588E.6020803@fen.bilkent.edu.tr> Message-Id: <97EB1914-EFFF-11D6-BEE9-0050E4863261@wso.williams.edu> Content-Transfer-Encoding: 7bit X-Mailer: Apple Mail (2.482) On Monday, November 4, 2002, at 05:22 AM, Ulrike Salzner wrote: > H. Kuhn, A Quantum-mechanical Theory of Light Absorption of Organic > Dyes And Similar Compounds, J. Chem. Phys. 1949, 17, 1198-1212. > I have not yet read the article because I need to find a library in > Turkey that has the back issues of J. Chem. Phys., but from the > e-mails I gather that the relationship was derived for the particle in > a box model. It's a "nearly free electron" model. It scales ~1/N because N is the number of monomer units--so when you add length, you also add electrons. But a completely free electron model (particle in a box) would have zero bandgap. So Kuhn applied a periodic potential, which recovers the Peierls distortion: the potential is lower at the double bonds and higher at the single bonds. The bandgap appears as the magnitude of the potential and you have an additional term. I find that the 1/N fit is better at small lengths because the bond lengths are still changing slightly due to delocalization. In the polyacetylenes, which I haven't studied, Kertesz argued in an article in 1998 in J. Chem. Phys. that there's something like a phase transition at longer lengths, changing bond lengths to a more delocalized form, but 1/N keeps up. -- -Geoff Hutchison Ratner/Marks Groups (847) 491-3295 Northwestern Chemistry http://www.chem.nwu.edu/ From chemistry-request@server.ccl.net Mon Nov 4 09:24:05 2002 Received: from smtp807.mail.sc5.yahoo.com ([66.163.168.186]) by server.ccl.net (8.11.6/8.11.0) with SMTP id gA4EO5C31547 for ; Mon, 4 Nov 2002 09:24:05 -0500 Received: from adsl-68-72-102-119.dsl.chcgil.ameritech.net (HELO localhost) (a-beim@sbcglobal.net@68.72.102.119 with plain) by smtp-sbc-v1.mail.vip.sc5.yahoo.com with SMTP; 4 Nov 2002 14:24:00 -0000 Date: Mon, 4 Nov 2002 08:23:38 -0600 Subject: Re: CCL:Getting electronic spectrum info from Gaussian Content-Type: text/plain; charset=US-ASCII; format=flowed Mime-Version: 1.0 (Apple Message framework v482) Cc: chemistry@ccl.net To: "Jens Spanget-Larsen" From: Geoff Hutchison In-Reply-To: <38B0CC43EA5@virgil.ruc.dk> Message-Id: <02B70030-F001-11D6-BEE9-0050E4863261@chem.northwestern.edu> Content-Transfer-Encoding: 7bit X-Mailer: Apple Mail (2.482) On Wednesday, October 30, 2002, at 03:36 AM, Jens Spanget-Larsen wrote: > I agree with John. - If you are willing to spend more CPU time, you > may consider time-dependent density functional theory, f.inst. at > the TD-B3LYP/6-31G* level. Juergen Fabian recently published a survey > of electronic transitions predicted with TD-B3LYP, ZINDO, and PPP for > a large number of sulfur-organic compounds - I hate to beat a dead horse, but I'd agree as well. I recently published an independent survey of conjugated oligomers like oligothiophenes, oligopyrroles, oligofurans, etc., comparing AM1 and DFT geometries and ZINDO/CIS, ZINDO/RPA, HF/CIS, HF/RPA, full TDDFT and the Tamm-Dancoff approximate TDDFT (TDDFT/CIS). It just came out in J. Phys. Chem. A. The moral of the story? Definitely use DFT geometries. For the electronic structure, ZINDO/CIS seems to be quite accurate for uncharged species (as most of us knew anyway). But full TDDFT is excellent if you have the time and seems much more reliable. Cheers, -- -Geoff Hutchison Ratner/Marks Groups (847) 491-3295 Northwestern Chemistry http://www.chem.nwu.edu/ From chemistry-request@server.ccl.net Mon Nov 4 12:49:38 2002 Received: from gauss.uniba.it ([193.204.176.40]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gA4HnPC06755 for ; Mon, 4 Nov 2002 12:49:30 -0500 Received: from farmo3 (farmo3.farmacia.uniba.it [193.204.179.200]) by gauss.uniba.it (x.x.x/x.x.x) with SMTP id gA4HeDFh001248 for ; Mon, 4 Nov 2002 18:40:22 +0100 Message-ID: <001e01c2842a$762c9000$c8b3ccc1@farmo3> From: "orazio" To: Subject: quick pharmacophore screening Date: Mon, 4 Nov 2002 18:49:02 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_001B_01C28432.D7CAD260" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2720.3000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_001B_01C28432.D7CAD260 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hy everybody, I need to run a quick pharmacophore screening (identifying features = regardless for conformational aspects) of a dataset made of 250 mols = (actives and inactives). Is anybody aware of free software aimed at doing that? thanks orazio ------=_NextPart_000_001B_01C28432.D7CAD260 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hy everybody,
I need to run a quick pharmacophore = screening=20 (identifying features regardless for conformational aspects) of a = dataset=20 made of 250 mols (actives and inactives).
Is anybody aware of free software aimed = at doing=20 that?
 
thanks
orazio
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