From chemistry-request@server.ccl.net Wed Mar 14 09:13:48 2001 Received: from lauca.usach.cl ([158.170.64.28]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EEDiD07119 for ; Wed, 14 Mar 2001 09:13:46 -0500 Received: from lauca.usach.cl ([158.170.51.105]) by lauca.usach.cl (8.10.0.Beta12/8.10.0.Beta10) with ESMTP id f2EE6wf16877 for ; Wed, 14 Mar 2001 10:06:58 -0400 (CST) Message-ID: <3AAF7C55.A72EF514@lauca.usach.cl> Date: Wed, 14 Mar 2001 10:12:37 -0400 From: Danilo Gonzalez X-Mailer: Mozilla 4.73 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Linux-Softwares Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Folks! Anybody know a web site with links for free molecular modeling software's (for linux)?. Thanks a lot!,... I will summarize the answers. Danilo Gonzalez University of Santiago de Chile Faculty of Chemistry and Biology From chemistry-request@server.ccl.net Wed Mar 14 03:14:13 2001 Received: from ciril.fr ([193.50.27.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2E8ECD04908 for ; Wed, 14 Mar 2001 03:14:12 -0500 Received: from [194.57.167.214] (macfl.lcb.uhp-nancy.fr [194.57.167.214]) by ciril.fr (8.11.2/8.11.2/Guy-12-01-2001) with SMTP id f2E89ZK10769 for ; Wed, 14 Mar 2001 09:09:35 +0100 (MET) Message-Id: <200103140809.f2E89ZK10769@ciril.fr> Date: Wed, 14 Mar 2001 09:09:29 +0100 Reply-To: Fabrice Leclerc From: Fabrice Leclerc Subject: Re: CCL:Redhat/G98/PGI - Error To: chemistry@ccl.net User-Agent: Green 1.0b11 PPC download at http://www.eware.fr/dev MIME-version: 1.0 Content-Type: text/plain; charset="us-ascii" > > On Mon, 12 Mar 2001, Lars Packschies wrote: > >> Dear CCLers, >> >> I'm trying to compile g98.A7 on a Redhat 7.0 (ok, not the best choice). >> PGF77 ist working fine (as far I coud see). But when it comes to >> build/link l402, I get an error. The text is attached. >> >> Is this a RH7-specific problem which means to install a different >> distribution ? >> It wouldn't surprise me anayway... Is anybody out there who compiled >> g98.A7 on a RH7 PIII-box ? >> >> Thanks in advance, >> >> Lars >> >> > > Hi!, > just delete bd0402.o in bsd/i386.make line: > $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0402.o > $(EXTRAS) $(GAULIB) $(LIBS) > > Apparently the RH 7.0 linker does not need the block data outside of a > library file. I presume the same problem arise in l609 and l809. > > Rafael > -- > Dr. Rafael R. Pappalardo > Dept. Quimica Fisica, Fac. de Quimica, Univ. de Sevilla. 41012-Sevilla > (Spain) > e-mail: rafapa@simulux.us.es > I could compile g98 on RH7.0. However, the executables do not work properly and generate a core file. Here is some information obtained with the PG debugger, in case somebody has some hints: pgdbg[2322]: Stab entry ignored Stab Type: N_LSYM Stab: long long int:t(0,6 )=@s64;r(0,6);01000000000000000000000;0777777777777777777777; Source: init.c pgdbg[2150]: Stab entry ignored Stab Type: N_LSYM Stab: __fsid_t:t(3,30)=(3,31)=s8__val:(3,32)=ar(3,33 )=r(3,33);0000000000000;0037777777777;;0;1;(0,1),0,64;; Source: init.c pgdbg[1323]: Stab entry ignored Stab Type: N_FUN Stab: Source: ../../gcc/libgcc2.c Symbol table built: ./g98 NOTE: Can't find main function compiled -g Loaded: ./g98 From chemistry-request@server.ccl.net Wed Mar 14 04:36:02 2001 Received: from mailrelay1.lrz-muenchen.de ([129.187.254.101]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2E9a2D05323 for ; Wed, 14 Mar 2001 04:36:02 -0500 Received: from sun1.lrz-muenchen.de by mailrelay1.lrz-muenchen.de with ESMTP for chemistry@ccl.net; Wed, 14 Mar 2001 10:30:37 +0100 Received: from localhost (ui22204@localhost) by sun1.lrz-muenchen.de (8.8.8+Sun/8.8.8) with ESMTP id KAA16778 for ; Wed, 14 Mar 2001 10:30:36 +0100 (MET) X-Authentication-Warning: sun1.lrz-muenchen.de: ui22204 owned process doing -bs Date: Wed, 14 Mar 2001 10:30:36 +0100 (MET) From: Eugene Leitl X-Sender: ui22204@sun1.lrz-muenchen.de To: chemistry@ccl.net Subject: Re: [Fwd: CCL:Short Budget] (fwd) Message-Id: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Tue, 13 Mar 2001 23:31:51 -0700 From: "Arthur H. Edwards,1,505-853-6042,505-256-0834" To: Eugene.Leitl@lrz.uni-muenchen.de Cc: beowulf@beowulf.org Subject: Re: [Fwd: CCL:Short Budget] > -------- Original Message -------- > From: "Familia Esguerra Neira" > Subject: CCL:Short Budget > To: chemistry@ccl.net > > > Hello all, > > > I would like to ask for your advice on buying a PC for running gaussian 98 > and gamess-us jobs under Slackware Linux 7.1. My budget is U$4000 and I > have been looking at Dell computers for the fastest machine I can get with > this money. .... rest deleted .... I'm running Guassian-98 and GAMESS-US (also GAMESS-UK). I'm using athlon 750's that behave like intel's running at 1.15 times the clock speed. Price/performance dictatest that I use athlon's. By the way, I've been using Debian very successfully with these software packages. Art Edwards From chemistry-request@server.ccl.net Wed Mar 14 04:48:43 2001 Received: from vytautas.vdu.lt (mail@[193.219.38.33]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2E9mcD05359 for ; Wed, 14 Mar 2001 04:48:39 -0500 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp id 14d7nb-0000im-00; Wed, 14 Mar 2001 11:42:31 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id LAA29083; Wed, 14 Mar 2001 11:42:32 +0200 (GMT) Message-ID: <3AAEA27A.8D405713@vaidila.vdu.lt> Date: Tue, 13 Mar 2001 23:43:06 +0100 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: Yubo Fan CC: Familia Esguerra Neira , chemistry@ccl.net Subject: Re: CCL:Short Budget References: <1916920013213172720263@mentecolectiva.com> <3AAE843E.23AC887C@mail.chem.tamu.edu> Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hi, FIC is now shipping their first motherboard supporting the DDR memory technology and the Socket A Athlon and Duron processors. It will support older and newer Athlons with 266MHz FSB. The AD11 supports up to 1GB of PC1600 or 2100 DDR SDRAM via two DIMM slots. The AD11 also features; AGP 4X, ATA 100 and integrated audio. The price is about $200. That is a new product, and I have no news about the benchmarks of its tests. DDR memory shoud be very quick as r/wr functions are performed in another way from SDRAM's. The 1.2 GHz Athlon is about $ 280 and mauch cheaper than PIII or P4 .... and Athlons usually have higher performance about 20 %. Espetially in floating point intensive calculations. Here is only my opinion, but the price/performance for Athlons is better. The save money you can use in obtaining good SCSI system if presume high HDD usage during calculations. good luch Arturas Z. Yubo Fan wrote: > Hi, > > I prefer a dual pentium III 933MHz with 1GB SDRAM (I don't think PC800 RDRAM is > much faster than PC133 SDRAM and the bus speed of PIII/933 is 133 MHz). I list > the prices of the most important components for your calculations. > > 2 PIII/933 $500 > 1GB SDRAM(4x256MB) $450 > MSI 694D VIA Dual Socket 370 motherboard $140 > 40GB ATA100 Hard Drive (7200 rpm) < $150 > > others: monitor, video card, network card > housing, mouse and keyboard > > So, you can build two dual PIII/933 w/1GB memory Linux machine as I suggest. Of > course, you just need one monitor for them. You can remote-control them when > you run QM jobs on them. Remember, this type of computer is very good for DFT > calculation. Don't try POST-SCF calculations (ie CCSD) on them, or you will be > very disappointed. > From chemistry-request@server.ccl.net Wed Mar 14 06:45:48 2001 Received: from mailrelay1.lrz-muenchen.de ([129.187.254.101]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EBjmD06112 for ; Wed, 14 Mar 2001 06:45:48 -0500 Received: from sun1.lrz-muenchen.de by mailrelay1.lrz-muenchen.de with ESMTP for chemistry@ccl.net; Wed, 14 Mar 2001 12:41:11 +0100 Received: from localhost (ui22204@localhost) by sun1.lrz-muenchen.de (8.8.8+Sun/8.8.8) with ESMTP id MAA17545 for ; Wed, 14 Mar 2001 12:41:10 +0100 (MET) X-Authentication-Warning: sun1.lrz-muenchen.de: ui22204 owned process doing -bs Date: Wed, 14 Mar 2001 12:41:09 +0100 (MET) From: Eugene Leitl X-Sender: ui22204@sun1.lrz-muenchen.de To: chemistry@ccl.net Subject: Re: [Fwd: CCL:Short Budget] (fwd) Message-Id: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Tue, 13 Mar 2001 17:24:43 -0500 From: Velocet To: Eugene.Leitl@lrz.uni-muenchen.de Subject: Re: [Fwd: CCL:Short Budget] On Tue, Mar 13, 2001 at 10:15:36PM +0100, Eugene.Leitl@lrz.uni-muenchen.de's all... > > > -------- Original Message -------- > From: "Familia Esguerra Neira" > Subject: CCL:Short Budget > To: chemistry@ccl.net > > > Hello all, > > > I would like to ask for your advice on buying a PC for running gaussian 98 > and gamess-us jobs under Slackware Linux 7.1. My budget is U$4000 and I > have been looking at Dell computers for the fastest machine I can get with > this money. > > I am undecided on whether to buy a dual pentium III 933MHz or a single > pentium IV 1.5 GHz processor both with 1Gb PC800 RDRAM; if any of you out > there has any information as to which of this two options would work > better, or other suggestion on how to invest my money in order to obtain > the fastest performing machine I would greatly appreciate it. Remember, G98 thrashes cache and so needs high speed bandwidth to ram. All my tests have shown that the Thunderbird 750 is the best value for the money with its 133MHz bus for the jobs we're doing. If you are doing smaller molecules, they might fit in L2 cache, especially on the larger cache on P3's. However, without benchmarking your exact jobs its hard to tell. The extra money for Thunderbirds at higher speed in my tests have indicated that its not worth the money (even when extra cabinet space/network infrastructure is included in the cost, along with cost of mainboard, ram, etc). For the $ in fact, few things are as efficient in terms of Mhz speed vs speed of calculation as my Celeron450 for G98 stuff that we're working on - only the Tbird 700 and 750 are as 'efficient' per Mhz as the Celeron. The cpu sits idle, basically, wait stating to death, while ram fetches the next hunk of data. Need a really fast bus. This is why 133Mhz bus dual CPU boards dont hold high hopes for me for what we're doing. I have yet to get back results from DDR tests for comparison. /kc From chemistry-request@server.ccl.net Wed Mar 14 07:28:31 2001 Received: from linux2.ipc.pku.edu.cn (IDENT:lzj@[162.105.177.40]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2ECSRD06753 for ; Wed, 14 Mar 2001 07:28:28 -0500 Received: from localhost (lzj@localhost) by linux2.ipc.pku.edu.cn (8.9.3/8.9.3) with ESMTP id UAA24457; Wed, 14 Mar 2001 20:32:43 +0800 Date: Wed, 14 Mar 2001 20:32:43 +0800 (CST) From: Liu Zhijie To: Computational Chemistry List cc: chemistry@ccl.net Subject: FAST cluster method Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Does anyone know any "FAST" cluster methods which can divide a paramets matrix (such as RMSDs, Similarities) into groups of given number? Any advice will be appreciated. Thanks a lot. Zhijie Liu From chemistry-request@server.ccl.net Wed Mar 14 08:29:46 2001 Received: from schrodinger.com (root@[192.156.98.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EDTjD06947 for ; Wed, 14 Mar 2001 08:29:45 -0500 Received: from tandoori.schrodinger.com (root@tandoori.schrodinger.com [216.216.237.99]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id FAA14585; Wed, 14 Mar 2001 05:24:57 -0800 Received: from sally.schrodinger.com (shenkin@sally.schrodinger.com [216.216.237.92]) by tandoori.schrodinger.com (8.8.5/8.8.5) with ESMTP id IAA21482; Wed, 14 Mar 2001 08:24:54 -0500 Received: from localhost (shenkin@localhost) by sally.schrodinger.com (8.8.8/8.8.5) with ESMTP id IAA06173; Wed, 14 Mar 2001 08:24:54 -0500 X-Authentication-Warning: sally.schrodinger.com: shenkin owned process doing -bs Date: Wed, 14 Mar 2001 08:24:53 -0500 (EST) From: Peter Shenkin To: Doree F Sitkoff cc: chemistry@ccl.net Subject: Re: CCL:software to compute dendrograms from distance matrices In-Reply-To: <3AAE79A3.3D5D1EA6@bms.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Doree, Yes -- XCluster, (part of MacroModel) which you already have. :-) We print out something we call the "clustering map" which contains the same info as the dendrogram, but in a different format. (In geometric terms, I believe it's the "dual".) The "Dfile" method of XCluster takes the distance matrix from a file, rather than computing it from an ensemble of conformations. In this way, it can be used on arbitrary preprocessed data. -P. On Tue, 13 Mar 2001, Doree F Sitkoff wrote: > Date: Tue, 13 Mar 2001 14:48:51 -0500 > From: Doree F Sitkoff > To: chemistry@ccl.net > Cc: Doree F Sitkoff > Subject: CCL:software to compute dendrograms from distance matrices > > > Dear All, > > Does anyone know of software (PC or UNIX-based) that can take a distance > matrix as input, perform clustering and display back results as a dendrogram > - of high enough quality that it could be used for poster or publication > purposes? > > I have investigated SAS/JMP however it appears that it cannot take a > distance matrix as input - it must calculate the matrix within the program. > > MINITAB does appear to be able to do this, however I am wondering what other > options we might have. > > Thanks, > -Doree > --- > Doree Sitkoff, PhD > Research Investigator > Bristol-Myers Squibb, PRI > doree.sitkoff@bms.com From chemistry-request@server.ccl.net Wed Mar 14 10:17:48 2001 Received: from uni-paderborn.de ([131.234.22.30]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EFHlD07764 for ; Wed, 14 Mar 2001 10:17:47 -0500 Received: from oc36 ([131.234.240.96]:2048 "EHLO upb.de") by mail.uni-paderborn.de with ESMTP id ; Wed, 14 Mar 2001 16:03:16 +0100 Message-ID: <3AAF8867.67B71C5B@upb.de> Date: Wed, 14 Mar 2001 16:04:07 +0100 From: Edgar Luttmann X-Mailer: Mozilla 4.76 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: Danilo Gonzalez CC: CHEMISTRY@ccl.net Subject: Re: CCL:Linux-Softwares References: <3AAF7C55.A72EF514@lauca.usach.cl> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Check out the "Scientific Applications on Linux" http://search.KachinaTech.COM/Z/2/index.shtml Hope you find something thats helps you. Edgar -- Edgar Luttmann University of Paderborn, Germany Department of organic chemistry office: J6.302 Warburger Str. 100 phone: (+49) 5251 60-2498 33098 Paderborn mobile: (+49) 171 7406386 eMail: edgar@upb.de From chemistry-request@server.ccl.net Wed Mar 14 10:03:59 2001 Received: from blount.mail.mindspring.net ([207.69.200.226]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EF3xD07633 for ; Wed, 14 Mar 2001 10:03:59 -0500 Received: from smui05.slb.mindspring.net (smui05.slb.mindspring.net [199.174.114.91]) by blount.mail.mindspring.net (8.9.3/8.8.5) with ESMTP id JAA22187 for ; Wed, 14 Mar 2001 09:59:23 -0500 (EST) From: bradleym@mindspring.com Received: by smui05.slb.mindspring.net id JAA0000003224; Wed, 14 Mar 2001 09:59:23 -0500 (EST) Date: Wed, 14 Mar 2001 09:59:23 -0500 To: chemistry@ccl.net Subject: UV absorbance prediction Sender: bradleym@mindspring.com Message-ID: X-Originating-IP: 64.182.4.166 Does anyone know of a program to predict the UV absorbance of small molecules? From chemistry-request@server.ccl.net Wed Mar 14 12:24:25 2001 Received: from mail.chem.tamu.edu ([165.91.176.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EHOPD08808 for ; Wed, 14 Mar 2001 12:24:25 -0500 Received: from mail.chem.tamu.edu ([165.91.177.32]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu; Wed, 14 Mar 2001 11:20:14 -0600 Sender: yubo@ccl.net Message-ID: <3AAFA8CE.D222E367@mail.chem.tamu.edu> Date: Wed, 14 Mar 2001 17:22:23 +0000 From: Yubo Fan Organization: Chemistry Department, Texas A&M University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: zh-CN, en MIME-Version: 1.0 To: "art'" CC: Familia Esguerra Neira , chemistry@ccl.net Subject: Re: CCL:Short Budget References: <1916920013213172720263@mentecolectiva.com> <3AAE843E.23AC887C@mail.chem.tamu.edu> <3AAEA27A.8D405713@vaidila.vdu.lt> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit art' wrote: > Hi, > > FIC is now shipping their first motherboard supporting the DDR memory technology > and the Socket A Athlon and Duron processors. It will support older and newer > Athlons with 266MHz FSB. The AD11 supports up to 1GB of PC1600 or 2100 DDR SDRAM > via two DIMM slots. The AD11 also features; AGP 4X, ATA 100 and integrated audio. > The price is about $200. That is a new product, and I have no news about the > benchmarks of its tests. > I don't think DDR memory is much faster than PC133 SDRAM. You can find the comparison data on the homepage of www.amd.com. CPU is always the most important for calculations. > > DDR memory shoud be very quick as r/wr functions are performed in another way from > SDRAM's. The 1.2 GHz Athlon is about $ 280 and mauch cheaper than PIII or P4 .... > and Athlons usually have higher performance about 20 %. Espetially in floating > point intensive calculations. > I agree Athlon is faster and cheaper than PIII but there isn't dual processor supported motherboard available now. Maybe two months later, this type of motherboard is available commercially. Double speed is always better than 20% faster. > > Here is only my opinion, but the price/performance for Athlons is better. The save > money you can use in obtaining good SCSI system if presume high HDD usage during > calculations. > SCSI hard drive is nearly useless for DFT calculations, I think. PC is not good for POST-SCF calculations. So, you shouldn't waste money on SCSI system. Spend your fund on CPUs and memory. > > good luch > Arturas Z. > > Yubo Fan wrote: > > > Hi, > > > > I prefer a dual pentium III 933MHz with 1GB SDRAM (I don't think PC800 RDRAM is > > much faster than PC133 SDRAM and the bus speed of PIII/933 is 133 MHz). I list > > the prices of the most important components for your calculations. > > > > 2 PIII/933 $500 > > 1GB SDRAM(4x256MB) $450 > > MSI 694D VIA Dual Socket 370 motherboard $140 > > 40GB ATA100 Hard Drive (7200 rpm) < $150 > > > > others: monitor, video card, network card > > housing, mouse and keyboard > > > > So, you can build two dual PIII/933 w/1GB memory Linux machine as I suggest. Of > > course, you just need one monitor for them. You can remote-control them when > > you run QM jobs on them. Remember, this type of computer is very good for DFT > > calculation. Don't try POST-SCF calculations (ie CCSD) on them, or you will be > > very disappointed. > > -- ============================================================ Yubo Fan Email: yubofan@mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 ============================================================ From chemistry-request@server.ccl.net Wed Mar 14 12:53:27 2001 Received: from imo-r13.mx.aol.com ([152.163.225.67]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EHrRD08970 for ; Wed, 14 Mar 2001 12:53:27 -0500 Received: from SPEROLEEM@aol.com by imo-r13.mx.aol.com (mail_out_v29.5.) id p.3a.121ea8bb (7703); Wed, 14 Mar 2001 12:44:52 -0500 (EST) From: SPEROLEEM@aol.com Message-ID: <3a.121ea8bb.27e10814@aol.com> Date: Wed, 14 Mar 2001 12:44:52 EST Subject: Linux-Softwares To: fgonzale@lauca.usach.cl CC: CHEMISTRY@ccl.net There are many programs for free and to buy listed at www.rcsb.org, look at software. SM From chemistry-request@server.ccl.net Wed Mar 14 12:57:48 2001 Received: from gatekeeper.tripos.com (firewall-user@[192.160.145.62]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EHvlD08996 for ; Wed, 14 Mar 2001 12:57:47 -0500 Received: (from uucp@localhost) by tripos.com (8.8.8+Sun) id LAA28704 for <@firewall.tripos.com:chemistry@ccl.net>; Wed, 14 Mar 2001 11:53:09 -0600 (CST) Received: from elara.tripos.com(172.20.5.15) by gatekeeper.tripos.com via smap (V5.5) id xma028650; Wed, 14 Mar 01 11:48:31 -0600 Received: from tripos.com (ras7 [172.20.5.86]) by tripos.com (980919.SGI.STAND) via ESMTP id LAA57203 for ; Wed, 14 Mar 2001 11:48:30 -0600 (CST) Message-ID: <3AAFAEEE.9A475AC8@tripos.com> Date: Wed, 14 Mar 2001 11:48:30 -0600 From: Denise Beusen To: chemistry@ccl.net Subject: Tripos training courses for academic scientists Tripos, Inc. will be offering two training courses for academic scientists in St. Louis, MO during April, 2001. On April 17 & 18, "Protein Modeling Techniques" will address methods used in protein structure determination. No prior knowledge of SYBYL is required for this course. Attendees will learn to construct and display biological macromolecules; evaluate protein conformations and motion; and create homology models of proteins from primary sequence. On April 19 & 20, "Advanced Ligand-Based Design" will focus on methods for pharmacophore model development and lead compound optimization. Enrollees must have experience with SYBYL, including building molecules, calculating molecular geometries, comparing molecular structures, conformational analysis, and displaying molecular surfaces and properties. For further information about these courses and to register online, go to http://www.tripos.com/services/training/academic.html. If you have questions about these courses, please contact Diana O'Rourke Academic Sales Representative Tripos, Inc. Orourke@tripos.com 314-647-1099 From chemistry-request@server.ccl.net Wed Mar 14 13:44:50 2001 Received: from palisade.amgen.com (firewall-user@[138.133.17.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EIinD09312 for ; Wed, 14 Mar 2001 13:44:49 -0500 Received: (from uucp@localhost) by palisade.amgen.com (8.8.8+Sun/8.8.8) id KAA04123 for ; Wed, 14 Mar 2001 10:40:12 -0800 (PST) Received: from unknown(138.133.10.78) by palisade.amgen.com via smap (V5.5) id xma004057; Wed, 14 Mar 01 10:39:15 -0800 Received: from hub-to-exch.amgen.com (hub-to-exch [138.133.10.14]) by mailbag.amgen.com (8.8.5/8.8.5) with ESMTP id KAA03922 for ; Wed, 14 Mar 2001 10:39:15 -0800 (PST) Received: by hub-to-exch.amgen.com with Internet Mail Service (5.5.2653.19) id ; Wed, 14 Mar 2001 10:39:14 -0800 Message-ID: <548152BB0AD9D2119C400008C7CFE8C83405C8@gold-exch.amgen.com> From: "Ghose, Arup" To: "'chemistry@ccl.net'" Subject: Hansch Type QSAR Package Date: Wed, 14 Mar 2001 10:39:13 -0800 MIME-Version: 1.0 Hi Guys: We are looking for a software package for doing Hansch type QSAR. We want to provide the input data as an SD file with the structures and the activity data. We want to identify the scaffold by picking atoms in one molecule, the program should be able to identify the substituents and calculate their physicochemical properties from this information and tabulate them. I am aware of CQSAR, Cerius2 and Sybyl! Please send me the information, I will summarize. Thanks, -Arup Ghose Amgen 805-523-9194 From chemistry-request@server.ccl.net Wed Mar 14 15:35:39 2001 Received: from lithium.theochem.uni-duesseldorf.de ([134.99.82.3]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EKZcD10206 for ; Wed, 14 Mar 2001 15:35:38 -0500 Received: from borussia.theochem.uni-duesseldorf.de (borussia.theochem.uni-duesseldorf.de [134.99.82.13]) by lithium.theochem.uni-duesseldorf.de (8.11.1/8.11.1) with ESMTP id f2EKZcQ01145; Wed, 14 Mar 2001 21:35:38 +0100 Received: from localhost (localhost [[UNIX: localhost]]) by borussia.theochem.uni-duesseldorf.de (8.11.1/8.11.1) id f2ELZer00869; Wed, 14 Mar 2001 22:35:40 +0100 From: Wibke Sudholt Reply-To: wibke@theochem.uni-duesseldorf.de To: CHEMISTRY@ccl.net Subject: Citation Date: Wed, 14 Mar 2001 22:23:05 +0100 X-Mailer: KMail [version 1.0.29] Content-Type: text/plain Cc: wibke@theochem.uni-duesseldorf.de MIME-Version: 1.0 Message-Id: <01031422353901.00713@borussia> Content-Transfer-Encoding: 8bit Hello CCLers, could anybody give me - for educational purposes - the sentence Dirac - I think - said about that "in principle one can calculate the whole chemistry" - if possible in German - and where and when he stated this? Thank you very much in advance Wibke Sudholt Institute of Theoretical Chemistry Heinrich-Heine-University Duesseldorf, Germany wibke@theochem.uni-duesseldorf.de From chemistry-request@server.ccl.net Wed Mar 14 16:01:09 2001 Received: from tomts7-srv.bellnexxia.net ([209.226.175.40]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2EL14D10353 for ; Wed, 14 Mar 2001 16:01:04 -0500 Received: from mcmaster.ca ([64.228.140.96]) by tomts7-srv.bellnexxia.net (InterMail vM.4.01.03.16 201-229-121-116-20010115) with ESMTP id <20010314205101.RQXF22784.tomts7-srv.bellnexxia.net@mcmaster.ca> for ; Wed, 14 Mar 2001 15:51:01 -0500 Message-ID: <3AAFD954.5020003@mcmaster.ca> Date: Wed, 14 Mar 2001 15:49:24 -0500 From: Samantha Jenkins Organization: McMaster University User-Agent: Mozilla/5.0 (Windows; U; Win 9x 4.90; en-US; m18) Gecko/20010131 Netscape6/6.01 X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Re: CCL:Basis sets for solid GaAs, GaP and ZnS X-Priority: 1 (highest) References: <3AA3CBBB.4AFB108F@mcmaster.ca> <3AA66AEB.64D6232A@mcmaster.ca> <3AAE69B3.20908@mcmaster.ca> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hello, Does anyone have any all electron (NOT psueodpotential) basis sets optimised for GaAs, GaP and ZnS suitable for use in CRYSTAL98 calculations? Thanks, I will summarise answers