From chemistry-request@server.ccl.net Tue Oct 26 03:55:11 1999 Received: from ns.mnc.md (root@ns.mnc.md [212.0.192.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA06606 for ; Tue, 26 Oct 1999 03:55:01 -0400 Received: from ppp-39.core-a.mnc.md (ppp-39.core-a.mnc.md [212.0.192.106]) by ns.mnc.md (8.8.7/8.8.7) with ESMTP id KAA18979 for ; Tue, 26 Oct 1999 10:46:08 +0300 Date: Tue, 26 Oct 1999 10:41:47 +0200 From: Mike Peleah X-Mailer: The Bat! (v1.36) S/N 5172A37D Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <4445.991026@mnc.md> To: chemistry@ccl.net Subject: Basis sets Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit +======================---------------- --- -- - - - - . | Dear chemistry, : . Could somebody advise me good basis sets for calculating complex compound of Co, Ni, Zn, Cu? And for comparing organical compunds containing O, S, Se? Answers will be summarized. Best regards, Mike mailto:mike@mnc.md . : | . - - - - -- --- ----------------======================+ From chemistry-request@server.ccl.net Tue Oct 26 05:55:43 1999 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA07211 for ; Tue, 26 Oct 1999 05:55:42 -0400 Received: from voxopm-e.csc.fi (voxopm-e.csc.fi [128.214.46.23]) by pobox.csc.fi (8.9.3/8.9.3/CSC/Rtrs-1.22) with ESMTP id MAA14396 for ; Tue, 26 Oct 1999 12:46:52 +0300 (EET DST) Date: Tue, 26 Oct 1999 12:46:52 +0300 From: Maija Lahtela To: chemistry@ccl.net Subject: Mopac6.0 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, We have problems to increase the number of MAXHEV and MAXLIT in order to use it for larger systems. However, the problems with arrays have appeared. I would like to if anyone has modified mopac6.0 for larger systems and how it should be done ? Thanks in advance!! Yours, Maija Lahtela-Kakkonen *************************************** Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing E-MAIL mlahtela@csc.fi *************************************** From chemistry-request@server.ccl.net Tue Oct 26 06:47:11 1999 Received: from ecstasy.ksu.ru (ecstasy.ksu.ru [193.232.252.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA07406 for ; Tue, 26 Oct 1999 06:44:06 -0400 X-Pass-Through: Kazan State University network Received: from chem-54.ksu.ru (localhost [127.0.0.1]) by ecstasy.ksu.ru (8.9.3/8.9.3) with ESMTP id OAA11377 for ; Tue, 26 Oct 1999 14:28:16 +0400 (MSD) Date: Tue, 26 Oct 1999 14:28:14 +0400 From: gshamov X-Mailer: The Bat! (v1.34a) UNREG / CD5BF9353B3B7091 Reply-To: gshamov Organization: ksu X-Priority: 3 (Normal) Message-ID: <18602.991026@ksu.ru> To: chemistry@ccl.net Subject: Porting GAMESS-summary Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Does anyone have experience in porting GAMESS-US to Windows? > Unfortunately, M.W.Schmidt won'nt to port this cool wonderful > up-and-coming > GAMESS to Windows for some (sentimental 'MS-Suxx'?) reasons. > The problem is that new releases of this wonderful program are > parallel only. And Windows and UNIX IPCs are different. I have > compiled '*MPI'-version EXEcutable with Windows MPI library (WMPI). It > works, but behaves a > little buggy, and i'm unhappy with it. Does anyone tryed to port '*DDI' > version of GAMESS, i.e. are there Windows-ported ddisock.c and > ddikick.c ? Or may be there is a way to wipe out 'parallelization' > >from MWSchmidt's code and compile a single-process 'GAMESS-Lite' ? > > Any suggestions will be gratefully acknowleged . Hello CCLers, Thanx to all replied to me! The only answer was : Just go to PC GAMESS home page http://classic.chem.msu.su/gran/gamess/index.html and use PC GAMESS of Granovsky et. al. Best regards, gshamov mailto:gshamov@ksu.ru From chemistry-request@server.ccl.net Mon Oct 25 19:02:08 1999 Received: from helix.nih.gov (helix.nih.gov [128.231.2.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA02824 for ; Mon, 25 Oct 1999 19:02:08 -0400 Received: (from mn1@localhost) by helix.nih.gov (8.9.1a/8.9.1) id SAA2892530; Mon, 25 Oct 1999 18:53:26 -0400 (EDT) Date: Mon, 25 Oct 1999 18:53:25 -0400 From: "M. Nicklaus" To: CHEMISTRY@ccl.net cc: "M. Nicklaus" Subject: SUMMARY: Backup Experiences Wanted Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Some time ago I asked a question regarding backup solutions. Below follows a summary of those responses that I received which reported experiences with various setups (slightly edited for brevity). In spite of some pretty positive recommendations for several hardware/software setups, we decided to go for a different solution altogether. Since it has not shipped yet, I can't report on any experiences with it. (It's still essentially in final beta test stage.) I'll be happy to report if people ask me. Marc ============================= QUESTION ================================ We have a setup with about 20 computers with a variety of Unix variants. These range from nearly 10 Linux/AXP systems, through a few Linux/x86 machines, to several SGI workstations, one DEC AlphaServer, and even the odd OpenStep system. OS's used are Linux/AXP and Linux/x86, from RedHat and Debian, with kernel versions from 2.0.xx to 2.2.xx, IRIX's 6.3-6.5, OSF/1 3.2c, OpenStep 4.2. Total disk space on these systems is currently on the order of 300 GB. We expect this to double within the next 12-18 months, and the number of machines is also likely to go up substantially. What I'm looking for is a unified backup solution for all these systems. In fact, our needs range all the way from mirroring through backup to archiving; but currently, the need for backup is the most urgent one. So here's my QUESTION: What kind of unified backup solution have people found to actually *work* for a setup like this? ============================= ANSWERS ================================ From: Leif Norskov Legato's Networker is professional grade backup software. Available for all your systems (except maybe OpenStep?). It supports all kinds of hardware (we use DLT jukeboxes), even backups to disk. But rather expensive. NB: It does not rely on NFS, but its own (fast) client/server protocol. Which also means you need a client license for every host... Leif Norskov Novo Nordisk A/S ---------------------------------------------------------------------- From: Huub van Dam I have passed this question on to one of our computer scientists and she suggested to the AIT tape technology together with amanda. I assume you will need a tape changer with that as AIT can only store 50 GB per tape max. (using compression) and you don't want to sit next to your machine all night. Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 ---------------------------------------------------------------------- From: David Reichert Admitedly you requirements are slightly larger :) than mine, but I highly recommend Amanda. The cost is perfect (free) and it is extremely flexible it terms of types of backup and supported hardware (if you can compile the source it will work). I'll admit that the learning curve is steep, the mailing list however is very helpful although with a lot of traffic. I'm easily backing up an SGI (Irix 6.2) a Linux (RH 6.0), and a couple of Sun's probably ~ 30 Gb total disk capacity on an old Exabyte 8200 without much problem. David Reichert, Ph.D Mallinckrodt Institute of Radiology, Washington University School of Medicine ---------------------------------------------------------------------- From: Malcolm Gillies A couple of years ago I worked at a major ISP in Australia. They run mainly Solaris boxes, with a couple of BSDI systems. Just before I left we switched to using Amanda for doing all our backups (mostly across the network) to a DLT with a tape changer. The new backup system was put together by one of the senior sysadmins who had researched the options pretty thoroughly. My impression was that this took some effort to set up, but that it worked to requirements. Malcolm Gillies PhD student, computational medicinal chemistry Department of Medicinal Chemistry, Faculty of Pharmacy, Utrecht University, The Netherlands ---------------------------------------------------------------------- From: David F. Green We've recently started to migrate to an AIT based back-up for our system. We have 2 SGI workstations, 4 4-processor Linux boxes, and a new 10 2-processor cluster running Linux. The 4 processor machines have a total disk space of about 215 GB (190 Data, 25 system) and 2 of them have 4-tape(AIT) changers from Sony. We used to back-up the machines without changers just using DDS tapes, but since we've moved to 100B-T network, we've started to back up all the Linux machines to the AIT. For our new cluster we got one single processor machine with the same 4-tape changer to act as a back-up server for the 10 machines of the cluster. All together the cluster has 170 GB of data space and 110 GB of system space (including /tmp ). Since each AIT tape has a native capacity of 25 GB (100 GB in a 4-tape cartridge) we can back-up the cluster with 11 tapes (3 cartridge changes / full back-up). We do a full system back-up every week, and so 300 GB is about the maximum we can do on a single tape changer. The cluster is fairly new, but we've been happy with the AIT on the other machines. We lost about 150 GB of data in a system break-in earlier this year, and restoring the machines that had been backed up by the AIT was a lot faster than those on DDS. The main drawback for the AIT is cost - the changer is about $4000 for an internal (fits in a mid-tower case taking up 2 5.25" slots) or $4500 for an external (huge ... i wouldn't recommend it), and tapes are around $70 a piece. We use cron scripts running cpio as our software - you can't get cheaper than that, and have been happy with it. One other thing - over network back-ups are only a realistic solution if you have at least a switched 100B-T network. I've just tried to give a quick overview of what we're doing, so if you have any more questions feel free to ask. Our system has been growing fast lately, and probably will over the next year or so as well, and we'll be sticking with the AIT solution as a very good one. David F. Green Department of Chemistry, Massachusetts Institute of Technology ---------------------------------------------------------------------- From: Christoph Weber we use Veritas Netbackup for ~200 SGIs, ~150 SUNs, various other Unix hosts (HP, Linux/x86, DEC) and a few dozen (and growing) of our 1200 PCs and Macs. A level 0 dump amounted to 2.2 TB last spring. Data is streamed to duplicate DLT 7000 tapes in a tape robot (forgot the manufacturer) hosted by a SUN E3500 with 100 GB RAID. For expansion we are looking at AIT technology, again inside a huge robot. DLT is very reliable, but expensive. AIT seems to be reliable also and a lot cheaper. NetBackup works reliably most of the time. There have been occasional glitches with the software, but Id say that's to be expected with so many clients. Backups are scheduled to run unattended. Restores are done by hand by the backup administrator (no user access). RAID: If you can do it, go for it! It has saved us countless headaches. Of course, even RAID breaks once in a while, but it survives a lot of problems. RAID, coupled with a server consolidates disk space and provides a more manageable growth path than the scattered disks all over your workstations. We tend to choose selfcontained hardware RAID units from Western Scientific. The supplier choice has more to do with great service and their headquarters being nearby than just technical merit. RAID is pretty standard anyway. That said, stay away from software solutions and non-standard stuff. We are still waiting for the SAN thing to settle down a little. It looks very promising for the server room. Dr. Christoph Weber Sen. Applications Specialist Research Computing, TPC21 858-784-9869 (phone) The Scripps Research Institute 858-784-9301 (FAX) ========================= END OF ANSWERS ========================= ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 37 Convent Dr, MSC 4255 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Tue Oct 26 05:14:04 1999 Received: from nottingham.ac.uk (pat.ccc.nottingham.ac.uk [128.243.40.194]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA07014 for ; Tue, 26 Oct 1999 05:14:03 -0400 Received: from granby.ccc.nottingham.ac.uk ([128.243.40.43] helo=unix.ccc.nottingham.ac.uk) by nottingham.ac.uk with esmtp (Exim 1.92 #3) id 11g2XZ-00018j-00; Tue, 26 Oct 1999 10:05:13 +0100 Received: from pczrjw (helo=localhost) by unix.ccc.nottingham.ac.uk with local-esmtp (Exim 3.03 #2) id 11g2XB-0004ZX-00; Tue, 26 Oct 1999 10:04:49 +0100 Date: Tue, 26 Oct 1999 10:04:49 +0100 (BST) From: Richard Wheatley X-Sender: pczrjw@granby To: molecular-dynamics-news@mailbase.ac.uk, spectroscopy-group@mailbase.ac.uk, chemistry@ccl.net Subject: Ions conference in Nottingham Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=X-UNKNOWN Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id FAA07015 Please pass this information to anybody in your department who might be interested. Thanks - Richard. Ions in solids and liquids and at interfaces ============================================ ISLI 2000 ========= Florence Boot Hall, The University of Nottingham Wednesday 5th - Thursday 6th January, 2000 http://www.nottingham.ac.uk/chemistry/whatson/ions.html Scope of the conference. ======================== The conference will focus on the molecular modelling of ions, including solid and liquid ionic substances, ions in solution, and ions at liquid-liquid, liquid-solid, gas-liquid and gas-solid interfaces. The invited speakers have been chosen, in part, to encourage discussion of work at the interface between classical simulation techniques and ab initio electron structure theory. This will be a 'workshop' style conference in which the emphasis will be on presenting and discussing new applications, new techniques and new problems, rather than a 'showcase' of published work. Postgraduate students are particularly encouraged to attend, and a special rate is available. The conference will begin with lunch on Wednesday, 5th January, and finish at lunchtime on Thursday. There will be a poster session (with drinks) on Wednesday evening. Contributed talks and posters are welcomed. Please send a title and brief abstract to one of the organisers. In keeping with the workshop style of the conference, abstracts will not be published. The Nottingham University campus is situated in parkland about 4 km west of the city centre, alongside the main A52 road, which leaves the M1 motorway at junction 25. Good public transport is also available, and East Midlands airport is only 40 minutes away by road. Invited Speakers. ================= Jim Rustad, Pacific Northwest National Laboratory "Molecular Simulation of Chemical Processes at Mineral-Water Interfaces" Claudine Noguera, Orsay Patrick Fowler, University of Exeter Mark Wilson, Oxford University "Networks, Chains, Rings and Holes: Intermediate-range order in ionic systems" Michiel Sprik, Cambridge University Support. ======== The Royal Society of Chemistry, Statistical Mechanics and Thermodynamics Group (SMTG) Collaborative Computational Project 5 on Computer Simulation of Condensed Phases (CCP5) Organisers. =========== SMTG and local organiser: Richard Wheatley, School of Chemistry, University of Nottingham, Nottingham NG7 2RD, UK. E-mail Richard.Wheatley@nottingham.ac.uk. Tel: +44(0)115-95-13454, Fax: +44(0)115-95-13562. CCP5 organiser: John Harding, Department of Physics, University College London, Gower Street, London WC1E 6BT. E-mail J.Harding@ucl.ac.uk. Tel: +44(0)171-419-3506, Fax: +44(0)171-391-1360. Registration. ============= Please complete the registration form and send it, with a cheque in pounds sterling (payable to The University of Nottingham), to Dr. Richard Wheatley at the address above. Please state if an invoice is required. Rates for additional accommodation/meals are available on request. --------------------------------------------------------------------------- Ions in solids and liquids and at interfaces (ISLI 2000) Florence Boot Hall, The University of Nottingham. 5th-6th January, 2000. Registration form Title .... Initials ...... Surname ........................................ Male or Female? ..................... Address ..................................................................... ..................................................................... ..................................................................... ..................................................................... ..................................................................... Telephone ........................... Fax .................................. E-mail address .............................................................. Any special requirements (e.g. vegetarian) .................................. Conference Costs in pounds sterling (sorry, no credit cards) Conference Fee, including lunch and dinner on Wednesday 5th January Full £45.00 RSC or SMTG member £35.00 .................... Student £25.00 Accommodation for Wednesday night and breakfast on Thursday 6th January £30.00 .................... Lunch on Thursday 6th January £12.00 .................... Late registration (after 1st December 1999) £15.00 .................... TOTAL .................... From chemistry-request@server.ccl.net Tue Oct 26 08:48:37 1999 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA08942 for ; Tue, 26 Oct 1999 08:48:37 -0400 Received: from ccshst01 (wtian@ccshst01.cs.uoguelph.ca [131.104.96.81] (may be forged)) by ccshst09.cs.uoguelph.ca (8.8.6 (PHNE_17135)/8.8.6) with SMTP id IAA02883; Tue, 26 Oct 1999 08:39:30 -0400 (EDT) Date: Tue, 26 Oct 1999 08:39:29 -0400 (EDT) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: Mike Peleah cc: chemistry@ccl.net Subject: Re: CCL:Basis sets In-Reply-To: <4445.991026@mnc.md> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am also interested in Te. It's great if a summary is made! Wei Quan Tian On Tue, 26 Oct 1999, Mike Peleah wrote: > +======================---------------- --- -- - - - - . > | Dear chemistry, > : > >. > > Could somebody advise me good basis sets for calculating complex > compound of Co, Ni, Zn, Cu? > > And for comparing organical compunds containing O, S, Se? > > Answers will be summarized. > > > Best regards, > Mike mailto:mike@mnc.md > > . > : > | > >. - - - - -- --- ----------------======================+ > > > > -= 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 > > > > > From chemistry-request@server.ccl.net Tue Oct 26 09:09:10 1999 Received: from theory.tc.cornell.edu (THEORY.TC.CORNELL.EDU [128.84.30.174]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA09049 for ; Tue, 26 Oct 1999 09:09:10 -0400 Received: from tc.cornell.edu (REN.TC.CORNELL.EDU [128.84.20.129]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with ESMTP id JAA197902; Tue, 26 Oct 1999 09:00:18 -0400 Sender: richard@tc.cornell.edu Message-ID: <3815A5DC.89D58ED5@tc.cornell.edu> Date: Tue, 26 Oct 1999 09:00:12 -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: Computational Chemistry List , schneid@tc.cornell.edu Subject: C++ performance tips summary References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Now that the dust has cleared, here is a brief summary of the C++ vs Fortran discussion plus list of performance improvement suggestions. Thanks to all who contributed! First, a few comments of my own. Arch Robison's article in Computers in Physics (vol 10, pp458-462 1996) "C++ Gets Faster for Scientific Computing", though a little outdated by now, is well worth looking at. You can find the text online at the KAI web site: www.kai.com/publications/comp_phys/_index.html In a private email to me, Arch also suggested looking at a recent tutorial on the restrict keyword for C/C++: www.cuj.com/archive/1707/feature.html Also, the October 99 issue of Dr. Dobb's Journal contains a couple articles of interest: "Improving C++ Program Performance" (S. Lippman) and "PETE: The Portable Expression Template Engine" (Haney, Crotinger, Karmesin and Smith) The best paper I've seen so far was suggested by Oliver Kohlbacher: "Will C++ be faster than Fortran?" by Veldhizen and Jernigan (downloadable at www.acl.lanl.gov/iscope97/agenda.htm) The authors give some real-world examples where C++ is as fast or faster than Fortran. They also list reasons why C++ has been slower in the past and give some features of the language that may allow it to be faster in the future. Some advanced template-based frameworks for creating efficient code exist (Pooma, Blitz)... see the article above on PETE. I haven't investigated these enough to comment, but they look interesting. There do seem to be some simple coding practices worth trying. Here they are: (my appologies for omitting some of the C++ vs Fortran discussion, but I wanted to stick to coding suggestions) First, part of my original post: ----- Richard Gillilan writes: > > o use ordinary C for heavy numerical tasks (simple constructs) > o use in-lining for critical functions > o avoid virtual functions (runtime function lookups) I'll add these points from a private discussion with Dave Scheider here at the CTC: o put more code into the .h files so the compiler has more information o check to make sure functions do get inlined by the compiler using "nm" o avoid pointers in inner loops o encapsulate closely-related data in objects to improve memory access (the overhead of a function call may, in some situations, be offset by the data localization achieved). > >I have found these to be VERY important. >If you have additional guidlines, I would love to collect and summarize >for the list. > > >(*) International Journal of Supercomputer Applications and High >Performance > Computing Vol 10, No 4 Winter 1996 pp251-268 > ------------------------------------------------ Dear Richard, Your suggested guidelines above all seem very good to me. If you summarize the CCL discussion on this efficiency issue, I would also note that, in addition to the contribution of language constructs to code efficiency and speed, the quality of the compiler is also vital. For some commercial systems, for example, Fortran compilers are (or, at least, used to be) carefully optimized. Hence, equally well-written C and Fortran codes (whatever that means) could behave with rather different speed/efficiency on such systems. On others (e.g., GNU systems), the difference between optimized Fortran and C (and C++) code is negligible since these use the same underlying compiler. Users may want to keep this in mind when making benchmark code comparisons. Just my opinion. I very much hope this line of discussion on CCL doesn't degenerate into a C vs. Fortran holy war. Take care, -Daniel -- T. Daniel Crawford, Ph.D. Institute for Theoretical Chemistry -------------------------------------------------------------- According to my experiences 30% seems to be an average value if you take a bit of care. Thoroughly optimized code can even be faster. There is a paper by Veldhuizen and Jernigan ("Will C++ be faster than fortran", ISCOPE'97, extended abstract) that states that C++ might even be faster. I can only recommend this paper and the stuff related to their Blitz++ library. > The paper also gives a few guidelines: > > o use ordinary C for heavy numerical tasks (simple constructs) > o use in-lining for critical functions > o avoid virtual functions (runtime function lookups) I would add the following rules: o use templates and template specialization. Although template code takes a long time to compile, it is very fast o virtual function can often be replaced using templates o use compact data structures to increase the locality of your code. Data encapsulation can also increases locality. o use the better algorithms and data structures - C++ is much better suited to implement more sophisticated algorithms and data structures than FORTRAN and many algorithms are already available in the libraries Regards, Oliver Oliver Kohlbacher ----------------------------------- Also pretty important for C++ optimization: o use references (the "&" operator) in parameter lists o make liberal use of the "const" keyword, as in: const memberFunction(const Classname &class, int i) const { ... } --grg ----------------------------------- These are good points especially the in-lining point on a heavily used function call. There is however no guarantee that the compiler will in-line a function even if it is declared to be in line. If you have large arrays in your classes, and the data in them will be the same for every instantiation of the class then make them static. -- ************** Jerry Perlstein ------------------------------------- Richard Gillilan Cornell Theory Center From chemistry-request@server.ccl.net Tue Oct 26 11:10:50 1999 Received: from arnold.chem.uoa.gr (arnold.chem.uoa.gr [195.134.76.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA09542 for ; Tue, 26 Oct 1999 11:10:49 -0400 Received: from localhost (jkerk@localhost) by arnold.chem.uoa.gr (8.8.8/8.8.8) with SMTP id SAA11029 for ; Tue, 26 Oct 1999 18:01:34 +0300 (EET DST) Date: Tue, 26 Oct 1999 18:01:34 +0300 (EET DST) From: John Kerkines To: chemistry@ccl.net Subject: Atomic Data (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear listmembers, I am trying to find available atomic data regarding radii and energies of the orbitals of atoms and ions (especially transition metals). Anybody have in mind any articles and/or compilations? Regards, John Kerkines University of Athens, Greece From chemistry-request@server.ccl.net Tue Oct 26 11:19:48 1999 Received: from fisquim.fcq.unc.edu.ar (root@fisquim.fcq.unc.edu.ar [200.16.18.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA09579 for ; Tue, 26 Oct 1999 11:18:39 -0400 Received: from fisquim.fcq.unc.edu.ar (gust@[200.16.18.242]) by fisquim.fcq.unc.edu.ar (8.8.7/8.8.7) with ESMTP id MAA25600 for ; Tue, 26 Oct 1999 12:15:44 -0300 Sender: gust@fisquim.fcq.unc.edu.ar Message-ID: <38157DD8.E8E02538@fisquim.fcq.unc.edu.ar> Date: Tue, 26 Oct 1999 12:09:28 +0200 From: GUSTAVO VELARDEZ X-Mailer: Mozilla 4.6 [en] (X11; I; Linux 2.2.5-15 i686) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: LIF spectra Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello CCLers, I need to fit fluorescence and LIF spectra. Where can I find the programs to do that? Thanks for your help. -- Gustavo Velardez , PhD. velardez@fisquim.fcq.unc.edu.ar INFIQC. Departamento de Fisicoquimica. Universidad Nacional de Cordoba. ARGENTINA Phone: +54 351 433-4169/80. Fax: +54 351 433-4188. From chemistry-request@server.ccl.net Tue Oct 26 12:02:37 1999 Received: from zikzak.beaverton.oxmol.com (zikzak.beaverton.oxmol.com [134.172.32.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA09744 for ; Tue, 26 Oct 1999 12:02:36 -0400 Received: from doug (dhcp14.baltimore.oxmol.com [134.172.65.14]) by zikzak.beaverton.oxmol.com (8.9.1/8.9.1) with ESMTP id IAA17490 for ; Tue, 26 Oct 1999 08:53:40 -0700 Message-Id: <4.2.0.58.19991026114354.00a47170@zikzak.beaverton.oxmol.com> Date: Tue, 26 Oct 1999 11:54:25 -0400 To: chemistry@ccl.net From: Doug Smith Subject: calculation of logP > I am looking for softwares for calculating physical and chemical > properties of small molecules, including logP, logD, pKa, solubility, > and etc. Oxford Molecular Group sells the VlogP module along with the TOPKAT interface for assessing logP values. The model has a coefficient of determination, R^2, of 0.986 and a standard error of estimate of 0.20. When applied to the training set of 6675 chemicals, the largest deviation between experimental and computed logP values was 0.42. No correction factors are used. The program uses patented Optimum Prediction Space technology to validate whether or not the model is applicable to the compound and validate the quality of the assessment. For more information, see: V. K. Gombar and K. Enslein, "Assessment of n-Octanol/Water Partition Coefficient: When is the Assessment Reliable?" J. Chem. Inf. Comput. Sci. 36, 1127-1134 (1996). Doug Smith Dr. Douglas A. Smith, Ph.D. tel 503-533-5000 Business Development Manager, Toxicology Products and Services fax 503-533-5099 Oxford Molecular Group, email dsmith@oxmol.com 14940 Northwest Greenbrier Pkwy. www.oxmol.com Beaverton, OR 97006-5733