From owner-chemistry@ccl.net Wed Apr 5 01:07:01 2006 From: "PeeKay Emeye zmatrix]~[rediffmail.com" To: CCL Subject: CCL: k plots Message-Id: <-31420-060404140619-12511-fP2ARbDalyuVwuscDc1M5Q _ server.ccl.net> X-Original-From: "PeeKay Emeye" Content-type: multipart/mixed; boundary="Next_1144170318---0-202.54.124.203-2271" Date: 4 Apr 2006 17:05:18 -0000 MIME-Version: 1.0 Sent to CCL by: "PeeKay Emeye" [zmatrix*|*rediffmail.com] This is a multipart mime message --Next_1144170318---0-202.54.124.203-2271 Content-type: multipart/alternative; boundary="Next_1144170318---1-202.54.124.203-2271" This is a multipart mime message --Next_1144170318---1-202.54.124.203-2271 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline =A0=0AHello=0A=0AI want to know how to obtain/generate k points for band s= tructures using Gamess. It is good to locate HOMO & LUMO but what am I to = look for plotting a spaghetti plot in the output. Please suggest any other= method/program if any apart from using Gamess too.=0A=0Aregards imran --Next_1144170318---1-202.54.124.203-2271 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0A 
=0AHello
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=0AI want to know how to obtain/generat= e k points for band structures using Gamess.  It is good to locate HOM= O & LUMO but what am I to look for plotting a spaghetti plot in the out= put.  Please suggest any other method/program if any apart from using = Gamess too.
=0A
=0Aregards imran=0A

=0A

=0A=0A --Next_1144170318---1-202.54.124.203-2271-- --Next_1144170318---0-202.54.124.203-2271 Content-type: message/rfc822 MIME-Version: 1.0 Message-ID: <55425.66.93.212.3.1144165162.squirrel%a%server.ccl.net> Subject: [Fwd: W:k plots] > From: "Computational Chemistry List" To: "Imran Predhanekar" Cc: chemistry-request%a%ccl.net Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit Please resend your mail to chemistry%a%ccl.net or select [CCL Subscribers] on the mail sending Web form. You sent your mail to administrator rather than subscribers' list Jan ---------------------------- Original Message ---------------------------- Subject: W:k plots > From: "Imran Predhanekar" Date: Tue, April 4, 2006 10:30 am To: chemistry-request%a%ccl.net -------------------------------------------------------------------------- I want to know how to obtain/generate k points for band structures using Gamess. It is good to locate HOMO & LUMO but what am I to look for plotting a spaghetti plot in the output. Please suggest any other method/program if any apart from using Gamess too. Imran -- Computational Chemistry List Attn. Jan K. Labanowski Columbus, OH 43221 http://www.ccl.net E-mail: chemistry-request%a%ccl.net or ccl%a%ccl.net --Next_1144170318---0-202.54.124.203-2271-- From owner-chemistry@ccl.net Wed Apr 5 01:44:00 2006 From: "Keith Refson kr^^^isise.rl.ac.uk" To: CCL Subject: CCL: convert pseudo format from castep to pwscf Message-Id: <-31421-060404155705-9550-sGUO2sZgdih+gQ+9RbyHhg^^server.ccl.net> X-Original-From: Keith Refson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 04 Apr 2006 19:46:29 +0100 MIME-Version: 1.0 Sent to CCL by: Keith Refson [kr],[isise.rl.ac.uk] XunLei Ding dxl^^^ustc.edu.cn wrote: > I want to do a calculation using pwscf with the same pseudopotential provided in > castep software. How can I convert the pseudo from castep format into pwscf > format? Is there any software or tools for this problem? There's no utility to convert CASTEP library pseudopotentials I know of which does that. There are two possibilities other approaches which I can think of, depending on what kind of pseudopotential you are interested in... 1. Ultrasoft: CASTEP ultrasoft pseudopotentials are generated using David Vanderbilt's code, and you can find the settings used in the header of the file. You should be able to reproduce a close approximation using Vanderbilt's code, which can be downloaded from his web site. 2. I believe you can download Ming-Hsien Lee's pseudopotential program which was used to generate the norm conserving pseudopotential library. See the article on the Psi-K website of a few months ago. I have used this code, but be warned - it is not straightforward to use. 3. You can use the OPIUM pseudopotential code to produce output in either CASTEP or PWSCF format, and generate identical pseudopotential in both formats. (Norm-conserving only) Perhaps one of these options will help? sincerely Keith Refson -- Dr Keith Refson, Building R3 Rutherford Appleton Laboratory Chilton Didcot kr AT isise Oxfordshire OX11 0QX DOT nd DOT rl DOT ac DOT uk From owner-chemistry@ccl.net Wed Apr 5 03:16:00 2006 From: "Xavier Assfeld Xavier.Assfeld^cbt.uhp-nancy.fr" To: CCL Subject: CCL: French -speaking Meeting Announcement Message-Id: <-31422-060404031936-3031-0v9w3FncpZbswS+Htd4IlA|-|server.ccl.net> X-Original-From: "Xavier Assfeld" Date: Tue, 4 Apr 2006 03:19:29 -0400 Sent to CCL by: "Xavier Assfeld" [Xavier.Assfeld,cbt.uhp-nancy.fr] English version: Dear CCLers, I am very proud to announce the 10th meeting of french-speaking theoretician chemists (Xe RCTF) which will be held in Nancy (France) from July 10 to July 13. Web site: http://www.cbt.uhp-nancy.fr/XRCTF Yours. Version franaise: Chers collgues, Je suis trs fier d'annoncer la 10me Rencontre des Chimistes Thoriciens Francophone (Xe RCTF) qui se tiendra Nancy (France) du 10 au 13 juillet. Site web: http://www.cbt.uhp-nancy.fr/XRCTF Cordialement. From owner-chemistry@ccl.net Wed Apr 5 03:51:01 2006 From: "Igor Avilov avilovi**averell.umh.ac.be" To: CCL Subject: CCL: TDDFT for Large Unsaturated pi-Systems Message-Id: <-31423-060405034852-12853-6EcaXVDyVUTrvgKN6rN2Tg{}server.ccl.net> X-Original-From: "Igor Avilov" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 5 Apr 2006 09:48:29 +0200 MIME-Version: 1.0 Sent to CCL by: "Igor Avilov" [avilovi|,|averell.umh.ac.be] Dear Sue, Some problems with DFT when dealing with large unsaturated pi-systems are described in the following article and references therein (see "extended delocalization" section). JEFFREY R. REIMERS, ZHENG-LI CAI, ANTE BILI, AND NOEL S. HUSH. "The Appropriateness of Density-Functional Theory for the Calculation of Molecular Electronics Properties" Ann. N.Y. Acad. Sci. 1006: 235-251 (2003). doi: 10.1196/annals.1292.017 Igor. -----Original Message----- > From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net] Sent: mardi 4 avril 2006 5:20 To: Igor Avilov Subject: CCL: TDDFT for Large Unsaturated pi-Systems Sent to CCL by: "Sue L" [chsue2004|-|yahoo.com] Does anyone know which DFT functional in TDDFT is suitable to calculate the singlet-singlet excitations for large unsaturated pi-systems? B3LYP usually underestimate the excitation energies for these systems Thank you very much Suehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Apr 5 09:04:00 2006 From: "Gabriele Cruciani gabri()chemiome.chm.unipg.it" To: CCL Subject: CCL: QSAR: Euro-QSAR 2006 abstract submission Message-Id: <-31424-060405090138-17462-jlxpyt9Y/CgpJL3xeq66Pw[a]server.ccl.net> X-Original-From: "Gabriele Cruciani" Date: Wed, 5 Apr 2006 09:01:36 -0400 Sent to CCL by: "Gabriele Cruciani" [gabri*o*chemiome.chm.unipg.it] Dear Colleague, The Euro-QSAR 2006 Scientific Advisory Board invites you to submit your abstracts for the upcoming 16th European Symposium on QSAR and Molecular Modelling, 10-17 September 2006, Italy. We strongly suggest you to be one of the privileged participants of this Symposium not missing the exciting scientific programme and the opportunity to visit some of the most charming places of the Mediterranean Sea on board of the magnificent ship OPERA. A harmonious cocktail of nature, folklore and traditions (see cruise details). Act soon !!!...the Abstract Submission Deadline is June 15. More than 50% of the reserved cabins has been already booked; please confirm your accommodation as soon as possible. You can submit your abstract at: http://www.euro-qsar2006.org by using the on-line abstract submission. Abstracts will be accepted for the following sessions: Chemometrics * Linear and non linear models * New chemometric methods for QSAR Structure-Based Drug Design * The role of hydrophobicity in SBDD * Compound selectivity and Target selectivity Molecular Descriptors & Chemical Properties * New descriptors for QSAR methodology * QSPR applications Virtual Screening * Virtual High-Throughput Screening & Scoring Functions * Pharmacophore Analyses and 3D Searches QSAR in Chemistry and Biology Interface * Chemogenomics * Computational Proteomics & Protein Folding QSAR in Pharmacokinetics and Metabolism * Predictive ADME/Tox Models * Prediction of human Metabolism Combinatorial Chemistry * Fragment- and Reactant-Based Combinatorial Library Design * Library Analysis and Profiling Case studies in Drug Discovery * From idea to the clinic Emerging Technologies We look forward to welcoming you in the Mediterranean Sea. Prof. Gabriele Cruciani (Chair of Euro-QSAR 2006) Prof. Maurizio Botta (Co-Chair of Euro-QSAR 2006) "Cruciani, Gabriele" From owner-chemistry@ccl.net Wed Apr 5 09:38:00 2006 From: "Sunil Kumar Panigahi sunil.panigrahi-$-gmail.com" To: CCL Subject: CCL: MeltDNA: A software to predict of DNA duplex stability. Message-Id: <-31425-060405080639-7416-POE+HMywT4oVjPdm1VBwFw++server.ccl.net> X-Original-From: "Sunil Kumar Panigahi" Date: Wed, 5 Apr 2006 08:06:36 -0400 Sent to CCL by: "Sunil Kumar Panigahi" [sunil.panigrahi*_*gmail.com] Dear All, We are releasing the first version of MeltDNA. This can be downloaded from the following link. http://meltdna.sourceforge.net Overview of the software ------------------------- Prediction of DNA duplex stability and thermodynamics is invaluable for many molecular biology applications involving sequence dependent hybridization reactions. Sequence dependent stability of duplex DNA plays a major role in fundamental processes of the living cell, such as replication,transcription, and recombination. Many techniques in molecular biology depend on the oligonucleotide melting temperature (Tm), and several formulas have been developed to estimate Tm. We have developed a Perl based tool to predict DNA duplex hybridization & melting thermo-dynamics. This tool consider all factors those determine thermodynamic values like-Base composition,NN parameters, salt dependency (Na+, Mg++), internal mismatch, dangling ends ,loops etc. For improve NN(nearest neighbour) model based calculations we introduced fusion matrices. MeltDNA provides better prediction accuracy for DNA duplex hybridization especially its ability to handle the structural features in DNA duplex like loops, loop size etc. It has got wide applicability in primer selection in PCR, probe selection in Microarrays, DNA secondary structure stability prediction, DNA computing etc. Comments are always welcome to improve the software quality. Best Regards, Sunil From owner-chemistry@ccl.net Wed Apr 5 10:55:00 2006 From: "Brian Williams williams=-=bucknell.edu" To: CCL Subject: CCL: TDDFT for Large Unsaturated pi-Systems Message-Id: <-31426-060405090439-18004-EjjkVOMaJJhYl8vZB4KiOw,,server.ccl.net> X-Original-From: Brian Williams Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Wed, 05 Apr 2006 09:04:15 -0400 Mime-Version: 1.0 Sent to CCL by: Brian Williams [williams:-:bucknell.edu] I'm not a true expert, but I seem to recall that with ZINDO you have to be careful when oxygens are in the system, say, with a carbonyl. If I am misstating this, please correct me. At 11:28 PM 4/4/2006, you wrote: >Sent to CCL by: Carlos Silva Lopez [csilval_-_uvigo.es] > >Look at this paper and references therein > >http://www3.interscience.wiley.com/cgi-bin/fulltext/112139058/HTMLSTART > >ZINDO is cheap and seems to work awesomely > >Sue L chsue2004/./yahoo.com wrote: > > >Sent to CCL by: "Sue L" [chsue2004|-|yahoo.com] > >Does anyone know which DFT functional in TDDFT is suitable to calculate > the singlet-singlet excitations for large unsaturated pi-systems? B3LYP > usually underestimate the excitation energies for these systems > > > >Thank you very much > > > >Sue> > > > > > > > > > > >-- >~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ >Dr. Carlos Silva Lopez Researcher >University of Minnesota Phone : (612) 625-6317 >Department of Chemistry Fax : (612) 626-7541 >207 Pleasant St. SE e-mail: silva028!^!tc.umn.edu >Minneapolis, MN USA 55455-0431 > http://riesling.chem.umn.edu/~carlos >~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Wed Apr 5 11:43:00 2006 From: "Andreas Bender andreas.bender,+,complife.org" To: CCL Subject: CCL: Call for Papers: CompLife '06, Cambridge/UK, 27-29 Sep 2006 Message-Id: <-31427-060405104535-7585-ER9G9ashbXn6BfcG9VDfmg%a%server.ccl.net> X-Original-From: "Andreas Bender" Date: Wed, 5 Apr 2006 10:45:31 -0400 Sent to CCL by: "Andreas Bender" [andreas.bender:_:complife.org] -------------------------------------------------------------- -- CALL FOR PAPERS -- -- CompLife '06 (http://www.complife.org/) -- -------------------------------------------------------------- Following the success of the 1st International Symposium on Computational Life Science in Konstanz in September 2005 The 2nd International Symposium on Computational Life Science is to be held in Cambridge, United Kingdom, on September 27 - 29, 2006 -------------------------------------------------------------- Topics of Interest The focus of the symposium are computational methods for the modeling, analysis and exploration of all aspects of life sciences, ranging from effects on the molecular level to complex interactions networks. Of prime importance for this truly interdisciplinary event will be the integration of the three disciplines Computer Science, Biology, and Chemistry. The program will consist of contributed presentations regarding applicational aspects as well as new theoretical developments. In addition, due to the interdisciplinary nature of the symposium the program will feature not only plenary speakers but also a series of short tutorials introducing relevant areas of the specific research fields to the audience from the respective other fields such as drug discovery, chemical similarity searching, receptor site docking, protein structure prediction, data mining, machine learning, to name a few. Submissions will be reviewed by representatives of all fields to make sure that not only the algorithmic aspects are suited for publication but the application to life science is promising as well. Submissions are sought in (but not limited to) the following areas: Molecular data analysis Systems biology Analysis of heterogenous information sources Human Computer Interaction in Information Mining Computational proteomics Integrative data analysis Statistical data analysis Data mining Molecular simulation Biological networks / Metabolism Molecular informatics Data pipelining Data visualization Large scale chemical computation Data integration/semantics Grid/web services Computer architectures in life sciences The online submission system is open now. The link and further information regarding the submission is available on the conference web site. Student Grants A limited number of Student Grants are available for CompLife 2006: First priority will be given to full-time students who are first authors of papers and present their paper at the conference. Grants are handed out at the conference and will be in the amount of a maximum of ?500, covering registration, travel, and accommodation. When submitting a paper, students should indicate that they plan to apply for a student grant. Free Life Science Software Session A special session about free software in Life Sciences, where authors can present their programs, will be organised. For more information have a look at the conference web page. -------------------------------------------------------------- Important Dates May 15 Papers due June 26 Notification of acceptance July 10 final papers and sources due Sept 27-29 CompLife '06 Final versions of accepted papers will appear in Springer's Lecture Notes in Bioinformatics (LNBI) Series: http://www.springer.com/sgw/cda/frontpage/0,11855,4-164-2-73658-0,00.html For further information, please refer to the conference website: http://www.complife.org/ -------------------------------------------------------------- From owner-chemistry@ccl.net Wed Apr 5 12:18:00 2006 From: "Geoffrey Hutchison grh25()cornell.edu" To: CCL Subject: CCL: TDDFT for Large Unsaturated pi-Systems Message-Id: <-31428-060405114643-4416-lbfEz6gawauIZ6g78jPxAA^-^server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Date: Wed, 5 Apr 2006 11:46:30 -0400 Mime-Version: 1.0 (Apple Message framework v749.3) Sent to CCL by: Geoffrey Hutchison [grh25()cornell.edu] > I'm not a true expert, but I seem to recall that with ZINDO you > have to be > careful when oxygens are in the system, say, with a carbonyl. If I am > misstating this, please correct me. I'll just put in 0.2 cents here. With almost all current methods (e.g., ZINDO, TDDFT...) for predicting excited state energies, you should be careful. Witness the recent discussion about long polyenes, where some methods predict the wrong states entirely. If you're trying to apply computational methods to new systems, you should look through the literature, ask others, and try to calibrate with experimental data. There are a number of reviews on various methods for "large" conjugated pi-systems. Most have already been posted in this thread (which seems to come up every year). I've even written one that compared ZINDO, TDHF, and TDDFT and discussed some potential reasons for "underprediction" errors. http://dx.doi.org/10.1021/jp025999m G.R. Hutchison, M. A. Ratner, T. J. Marks. "Accurate Prediction of Band Gaps in Neutral Heterocylic Conjugated Polymers.: J. Phys. Chem. A 2002 106(44) 10596-10605. Cheers, -Geoff -- -Dr. Geoffrey Hutchison Cornell University, Department of Chemistry and Chemical Biology Abruņa Group http://abruna.chem.cornell.edu/ From owner-chemistry@ccl.net Wed Apr 5 12:53:02 2006 From: "Jonas Baltrusaitis jonas-baltrusaitis(-)uiowa.edu" To: CCL Subject: CCL:G: ONIOM multiplicity error Message-Id: <-31429-060405120701-20031-Sb7aPnax/jRoiP7aTAhYgg-$-server.ccl.net> X-Original-From: "Jonas Baltrusaitis" Date: Wed, 5 Apr 2006 12:06:59 -0400 Sent to CCL by: "Jonas Baltrusaitis" [jonas-baltrusaitis=-=uiowa.edu] Hi, I have a problem with ONIOM calculations. In general, the input of charge and multiplicity is not well defined in the Gaussian online manual. For the two level system input defined as chrg(real-low) spin(real-low) [charg(model-high) spin(model high)[chrg(model low) spin(model low) [chrg(real high) spin (real high)]]]. Example in the manuals pages below for two layer job shows different type of charge-spin input: chrg(real system) spin(real system) [charge(model low) spin(model low)[charge(model high) spin(model high)]], e.g. the order is already different. Also it is unclear if a "real-low" is the same as "real system" in example. While trying to run 2 layer ONIOM on Al8O12+NO3 calculations, where AlO3 top layer and NO3 are high level and Al7O9 bottom layer are low level I get error message below. The all real system has charge of -1 and spin of 1, so high level should be -4 and 1 and low level should be +3 and 1. however, from all the possible permutations of charge-spin input I get the error related with wrong multiplicity. The input is given below. thank You Jonas Baltrusaitis University of Iowa Input: P ONIOM(HF/3-21G:PM3) Opt(MaxCycle=200) SCF(MaxCycle=200) Gfinput IOP(6/7=3) Pop=full Density Test Nosymm Units(Ang,Deg) Input file generated by gabedit... -1,1 3,1 Al 0 -0.007800000 5.498340000 15.329590000 H O -1 1.647300000 2.867300000 16.171880000 L O 0 1.643730000 5.380210000 16.171880000 H O 0 -0.933580000 4.123750000 16.171880000 H O 0 -0.733550000 6.991050000 16.171880000 H O -1 -3.106270000 5.380210000 16.171880000 L Al -1 -0.003900000 2.749170000 17.014160000 L H 4 Al -1 2.369150000 4.123750000 17.485840000 L H 3 Al -1 2.365250000 6.872920000 17.014160000 L H 3 Al -1 -2.380850000 4.123750000 17.485840000 L H 4 Al -1 -0.011700000 8.247510000 17.485840000 L H 5 Al -1 -2.384750000 6.872920000 17.014160000 L H 5 O -1 -1.451170000 2.749170000 18.328130000 L O -1 0.717950000 4.005620000 18.328130000 L O -1 3.090670000 5.616470000 18.328130000 L O -1 1.435570000 8.247510000 16.171880000 L O -1 0.917980000 6.872920000 18.328130000 L O -1 -1.659330000 5.616470000 18.328130000 L O -1 -1.662900000 8.129380000 18.328130000 L Al -1 -0.007800000 5.498340000 19.170410000 L O 0 0.998153884 5.997542734 11.634095695 H N 0 0.998327059 5.997615501 12.899494585 H O 0 1.966293885 6.511041406 13.532388542 H O 0 0.029840708 5.483971295 13.532410766 H Error: The combination of multiplicity 1 and 75 electrons is impossible. From owner-chemistry@ccl.net Wed Apr 5 17:16:00 2006 From: "Matthew Clark mclark^locuspharma.com" To: CCL Subject: CCL: Symposium on Free Energy Computations in Drug Discovery at Fall ACS Message-Id: <-31430-060405135455-15915-d6BEdi8Y3+QPntd9Cq4tfw,server.ccl.net> X-Original-From: "Matthew Clark" Date: Wed, 5 Apr 2006 13:54:50 -0400 Sent to CCL by: "Matthew Clark" [mclark[]locuspharma.com] Call for Papers: COMP Symposium on Free Energy Computations in Drug Discovery Dear colleagues, We are sponsoring a symposium on free energy computations related to drug discovery at Fall ACS meeting, Sept 4-10 San Francisco, CA. The symposium will cover novel methods and application of known free-energy and related methods that relate to use in drug discovery and analysis of ligand-protein interactions. Please submit abstracts using the OASYS system, at http://oasys.acs.org/acs/232nm/comp/papers/index.cgi Matthew Clark Locus Pharmaceuticals Blue Bell, PA 19422 mclark:_:Locuspharma.com p 215 358 2048 From owner-chemistry@ccl.net Wed Apr 5 20:53:00 2006 From: "Jeff Nauss jnauss]~[accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for April and May Message-Id: <-31431-060405204731-25766-Q9F1QMrX/Q8AIxuiV74NQw * server.ccl.net> X-Original-From: Jeff Nauss Content-Type: text/plain; charset="US-ASCII" Date: Wed, 5 Apr 2006 17:47:27 -0700 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss~~accelrys.com] Accelrys Inc. are holding the following training workshops at during April and May. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs for the scheduled workshops are $500 per day for all customers. For the on-line presentations, the price is $175 per three hour session for all customers. SAN DIEGO, CA, USA Introduction to Quantum Mechanics Modeling 8 - 9 May Introduction to Polymer Modeling 10 - 11 May PARIS, FRANCE Introduction to Life Science Modeling with Insight II 9 - 10 May Homology-Based Protein Design 11 - 12 May CHARMm 15 - 16 May Structure Based Drug Design with InsightII 17 - 18 May ON-LINE TRAINING Introduction to Discovery Studio 18 Apr (9am PST and 2pm GMT) Structure-Based Design in Discovery Studio 19 Apr (9am PST) Protein Modeling in Discovery Studio 20 Apr (9am PST) Simulations in Discovery Studio 21 Apr (9am PST) Introduction to MS Modeling 4 May (4pm GMT) Protein-Protein Docking 25 May (7am PST) Introduction to Discovery Studio 30 May (7am PST) Further details can be found on our website at http://www.accelrys.com/services/training/general/calendar.html and http://www.accelrys.com/services/training/general/calendar_online.html. Questions regarding scheduling and content should be directed to workshops-,-accelrys.com -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training From owner-chemistry@ccl.net Wed Apr 5 23:27:00 2006 From: "Sue L chsue2004%a%yahoo.com" To: CCL Subject: CCL: TDDFT for Large Unsaturated pi-Systems Message-Id: <-31432-060405225341-28763-IyYvZceRebjWImuKK6BqgQ(-)server.ccl.net> X-Original-From: "Sue L" Date: Wed, 5 Apr 2006 22:53:39 -0400 Sent to CCL by: "Sue L" [chsue2004-x-yahoo.com] Dear all, Thank you very much for your reply. The system that I am interested containing the long chain alkynyl units. I think that it would be similar to the polyene system. Sue