From chemistry-request@server.ccl.net Thu Mar 22 00:34:37 2001 Received: from mumbai3.mtnl.net.in ([203.94.227.53]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2M5YXD10998 for ; Thu, 22 Mar 2001 00:34:34 -0500 Received: from bol.net.in by mumbai3.mtnl.net.in (8.9.1/1.1.20.3/27Mar00-0611PM) id LAA0000028611; Thu, 22 Mar 2001 11:02:59 +0530 (IST) Message-ID: <3ABA3DF1.C435DB92@bol.net.in> Date: Thu, 22 Mar 2001 23:31:21 +0530 From: Prashant Desai X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: Posting Question on CCL Subject: Query on DOCK 4.0.1 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Can anybody suggest the procedure to prepare the exclude.pdb file, required for running 'autoMS' in DOCK 4.0.1, in order to generate dot surface for the receptor. Also welcome is any practical tips on use of DOCK. Thank you in advance. Prashant Desai Senior Research Fellow, Dept. of Pharmaceutical Chemistry Bombay College of Pharmacy Kalina University of Mumbai India - 400098 From chemistry-request@server.ccl.net Thu Mar 22 00:37:47 2001 Received: from atc.atccu.chula.ac.th (IDENT:somsak@[192.207.64.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2M5bkD11050 for ; Thu, 22 Mar 2001 00:37:46 -0500 Received: from localhost (somsak@localhost) by atc.atccu.chula.ac.th (8.9.1/8.9.1) with ESMTP id MAA02703 for ; Thu, 22 Mar 2001 12:56:50 +0700 Date: Thu, 22 Mar 2001 12:56:50 +0700 (ICT) From: Somsak Tonmunphean To: Subject: Desolvation Free Energy and Inertia Moment 1 size Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Recently, I read the QSAR articles and found the following three descriptors, "Desolvation Free Energy for Water (Fh2o)", "Desolvation Free Energy for Octanol (Foct)", and "Inertia Moment 1 size". The first two were calculated using the QSAR module in the Cerius 2 software and the last one was computed using the TSAR software. Since I do not have these two softwares and could not find their Manuals, I would like to know how to calculate these three parameters ?? And what are the physical meaning of these three parameters ?? Thank you very much in advance for your kind helps. Your sincerely, Somsak Tonmunphean, Ph.D. student Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330 Thailand. From chemistry-request@server.ccl.net Wed Mar 21 14:00:10 2001 Received: from tomts5-srv.bellnexxia.net ([209.226.175.25]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2LJ05D05941 for ; Wed, 21 Mar 2001 14:00:10 -0500 Received: from mcmaster.ca ([64.228.141.90]) by tomts5-srv.bellnexxia.net (InterMail vM.4.01.03.16 201-229-121-116-20010115) with ESMTP id <20010321181628.VEQU1684.tomts5-srv.bellnexxia.net@mcmaster.ca> for ; Wed, 21 Mar 2001 13:16:28 -0500 Message-ID: <3AB8EF95.3020401@mcmaster.ca> Date: Wed, 21 Mar 2001 13:14:45 -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: Summary CCL:Basis sets for solid GaAs, GaP and ZnS References: <3AA3CBBB.4AFB108F@mcmaster.ca> <3AA66AEB.64D6232A@mcmaster.ca> <3AAE69B3.20908@mcmaster.ca> <3AB0E7F6.7050300@mcmaster.ca> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit >> Does anyone have any basis sets optimised for GaAs, GaP and ZnS >> suitable for use in CRYSTAL98 calculations? > > > I've been doing some calculations for ZnS, with both the zinc > blende/sphalerite and wurtzite structures, using CRYSTAL98. What basis > sets are suitable depends on what properties you want to get out of your > calculations. I did some geometry optimisations and band structure/DOS > calculations on bulk ZnS using the Zn 86-4111/41 basis set supplied with > the CRYSTAL98 package (optimised for ZnO) and the S 86-311/1 basis set > used by Mian et al for PbS. (Chem. Phys. Lett. 1996, 257, 627-632). > These gave suitably accurate results for my needs, particularly when > using GGA-DFT or hybrid methods. If they don't work for you, they're > probably still a good place to start your own basis set optimisations. > > I can send you copy of one of my basis set blocks from an input file if > you want. > > Cheers, > Rob Robert Jones wrote: > Hi Samantha, > > At 11:04 -0500 15/3/01, you wrote: > >>> I can send you copy of one of my basis set blocks from an input file >>> if you want. >>> >> Yes please that would be great. > > > Below are the Zn and S basis sets, in CRYSTAL98 format, that I've been > using for my sphalerite/wurtzite calculations. As stated in my previous > message, I didn't derive them myself, they're in the literature. I'm > afraid I can't help you with basis sets for Ga, As or P. > > Good luck. > > Cheers, > Rob > > > 30 8 0 0 8 2.0 1.0 > 417016.5 0.00023 60504.2 0.00192 12907.9 > 0.01101 3375.74 0.04978 1018.11 0.16918 > 352.55 0.36771 138.19 0.40244 57.851 0.14386 > 0 1 6 8.0 1.0 > 1079.2 -0.00620 0.00889 256.52 -0.07029 > 0.06384 85.999 -0.13721 0.22039 34.318 > 0.26987 0.40560 14.348 0.59918 0.41370 > 4.7769 0.32239 0.34974 0 1 4 8.0 1.0 > 60.891 0.00679 -0.00895 25.082 -0.08468 > -0.03333 10.620 -0.34709 0.08119 4.3076 > 0.40633 0.56518 0 1 1 0.0 1.0 > 1.6868 1.0 1.0 > 0 1 1 0.0 1.0 > 0.62679 1.0 1.0 > 0 1 1 0.0 1.0 > 0.15033 1.0 1.0 > 0 3 4 10.0 1.0 > 57.345 0.02857 > 16.082 0.15686 > 5.3493 0.38663 > 1.7548 0.47766 > 0 3 1 0.0 1.0 > 0.51592 1.0 > 16 6 > 0 0 8 2.0 1.0 > 109211.0 0.0002520 > 16235.206 0.0019934 > 3573.0286 0.0111177 > 943.23811 0.0498945 > 287.26179 0.1661455 > 99.914226 0.3627018 > 38.602137 0.4108787 > 15.531224 0.1457875 > 0 1 6 8.0 1.0 > 281.22171 -0.0057780 0.0081427 > 67.106575 -0.0665855 0.0565570 > 21.794135 -0.1203552 0.2039582 > 8.2097646 0.2741310 0.3973328 > 3.4178289 0.6463829 0.3946313 > 1.5452225 0.2925792 0.1544345 > 0 1 3 8.0 1.0 > 4.3752432 -0.1750000 -0.0613439 > 1.8096201 -0.5938952 0.1272251 > 0.6833985 0.8298996 1.2215893 > 0 1 1 0.0 1.0 > 0.2370 1.0 1.0 > 0 1 1 0.0 1.0 > 0.0814 1.0 1.0 > 0 3 1 0.0 1.0 > 0.30 1.0 > 99 0 > END From chemistry-request@server.ccl.net Wed Mar 21 16:04:05 2001 Received: from alcor.concordia.ca (root@[132.205.7.51]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2LL45D09695 for ; Wed, 21 Mar 2001 16:04:05 -0500 Received: from zeta (qadir@zeta.Concordia.CA [132.205.24.150]) by alcor.concordia.ca (8.8.7/8.8.7) with ESMTP id QAA14937 for ; Wed, 21 Mar 2001 16:04:04 -0500 (EST) Date: Wed, 21 Mar 2001 16:04:07 -0500 From: "Qadir K. Timerghazin" X-Mailer: The Bat! (v1.46) Reply-To: "Qadir K. Timerghazin" Organization: Universite Concordia X-Priority: 3 (Normal) Message-ID: <139340205119.20010321160407@alcor.concordia.ca> X-Confirm-Reading-To: q_timerg@alcor.concordia.ca Disposition-Notification-To: q_timerg@alcor.concordia.ca To: CHEMISTRY@ccl.net Subject: AIM for excited states Mime-Version: 1.0 Content-Type: text/plain; charset=Windows-1251 Content-Transfer-Encoding: 8bit Dear CClers, I am wondering if Atoms-in-Molecule analysis was ever applied to for electronically excited molecules? -- Best regards, Qadir mailto:q_timerg@alcor.concordia.ca **************************************************************************** Qadir K. Timerghazin * Kadyr K. Timergazine Centre for Research * Centre de Recherche en in Molecular Modeling * de Modélisation Moléculaire * Concordia University * Université Concordia 1455 De Maisonneuve Blvd St. West, * 1455 Bvd De Maisonneuve Ouest Montreal, Quebec, * Montréal, Québec, CANADA H3G 1M8 * CANADA H3G 1M8 * Room: 1034-1 * Salle: 1034-1 Phone: (514) 848 3360 * Tel: (514) 848 3360 **************************************************************************** From chemistry-request@server.ccl.net Wed Mar 21 16:59:25 2001 Received: from web5407.mail.yahoo.com ([216.115.106.199]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2LLxPD09856 for ; Wed, 21 Mar 2001 16:59:25 -0500 Message-ID: <20010321215925.33127.qmail@web5407.mail.yahoo.com> Received: from [169.232.140.246] by web5407.mail.yahoo.com; Wed, 21 Mar 2001 13:59:25 PST Date: Wed, 21 Mar 2001 13:59:25 -0800 (PST) From: eric hu Subject: molscript windows version To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, All Is anyone using openGL based windowns version of molscript? Eric __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Wed Mar 21 19:42:25 2001 Received: from sina.com ([202.106.187.166]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2M0gND10343 for ; Wed, 21 Mar 2001 19:42:24 -0500 Received: (qmail 7691 invoked by uid 99); 22 Mar 2001 00:44:16 -0000 Message-ID: <20010322004416.7690.qmail@sina.com> From: cgliu To: chemistry@ccl.net Subject: About CASSCF geometry optimization Date: Thu, 22 Mar 2001 08:44:16 +0800 X-Mailer: SinaMail 3.0Beta (FireToad) X-Priority: 3 Dear all, I have a big problem in CASSCF optimization for the MOs change their sequence almost always. So I can hardly go a step forward in the optimaztion. Would you give me some advices on it or suggest me some papers to read. Best regards, Chungen Liu =================================================================== ÐÂÀËÃâ·Ñµç×ÓÓÊÏä (http://mail.sina.com.cn) ÍøÀïÑ°Ëýǧ°Ù¶È!ûÓÐ"ÁÄÓÑËÙÅä",ÔõÄÜ"³ÉË«³É¶Ô"? (http://newchat.sina.com.cn) From chemistry-request@server.ccl.net Wed Mar 21 13:14:15 2001 Received: from admin.cnrs-orleans.fr ([163.9.1.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2LIEAD05337 for ; Wed, 21 Mar 2001 13:14:10 -0500 Received: from chinon.cnrs-orleans.fr (chinon.cnrs-orleans.fr [163.9.6.107]) by admin.cnrs-orleans.fr (8.9.1a/jtpda-5.3.2) with ESMTP id TAA00955 ; Wed, 21 Mar 2001 19:11:05 +0100 (MET) Received: (from hinsen@localhost) by chinon.cnrs-orleans.fr (8.9.3/8.9.3) id TAA07627; Wed, 21 Mar 2001 19:08:13 +0100 Date: Wed, 21 Mar 2001 19:08:13 +0100 Message-Id: <200103211808.TAA07627@chinon.cnrs-orleans.fr> X-Authentication-Warning: chinon.cnrs-orleans.fr: hinsen set sender to hinsen@cnrs-orleans.fr using -f From: Konrad Hinsen To: kresslists@kressworks.com CC: chemistry@ccl.net In-reply-to: <000d01c0b104$efa13940$0300a8c0@quantumnt> (kresslists@kressworks.com) Subject: Re: CCL:DCD and software reuse (was Qmol: Molecular viewer for Windows) References: <062801c0af8d$f9300fe0$b9ac323f@josiah> <200103191755.SAA04714@chinon.cnrs-orleans.fr> <3AB6D022.319959E9@sunesis-pharma.com> <000d01c0b104$efa13940$0300a8c0@quantumnt> > >After all, if you are not going to commercialize your code, then why not > make it > >available to other scientists unconditionally? > > Commercialization means different things to different people. When someone > develops code that gives them a 'competitive advantage' in getting grant > money, they aren't inclined to distribute the code to others. Isn't that > another form of 'commercialization'? That would mean not releasing the code at all. Personally I think that this is against the principles of science (because others can't check a computational study if an essential ingredient remains inaccessible), but that's not the problem we are discussion at the moment. The question was why some code is available for a small fee, or for free but only after signing a license contract, which typically forbids redistribution. One reason I have heard is that people want to keep track of all users, in order to mention the popularity of their product to their sponsors. But I am sure that other counting schemes can be found (e.g. references to some publication). -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais ------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Wed Mar 21 22:14:57 2001 Received: from blakey.sci.ccny.cuny.edu (IDENT:root@[134.74.52.245]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2M3EtD10625 for ; Wed, 21 Mar 2001 22:14:55 -0500 Received: from localhost (amasunov@localhost) by blakey.sci.ccny.cuny.edu (8.11.0/8.11.0) with ESMTP id f2M2oU407142 for ; Wed, 21 Mar 2001 21:50:35 -0500 Date: Wed, 21 Mar 2001 21:50:30 -0500 (EST) From: Artem Masunov To: Subject: DFT is over !/? (expert opinion needed) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8BIT Dear CCLers, I just became aware of the recent paper by Clementi et al. (see the relevant abstracts below). It seems to me that the quest for correlation functional is over: Clementi just did it (without any density, but with 16 empirical parameters). He...He, water trimer, and atomization energies to +/- 0.05 kcal/mol sound pretty convincing. What do you think? Regards, Artem -- __ ___________ Artem.Masunov@USA.net; Tel 212-650-7792 / \ / __ __ \ Computational Biophysical Chemistry Group / \/\ \ \ \ \ \ Chemistry Dept, City College, CUNY / /\ \ \ \ \ \ \ \ J-1325, Convent Ave, New York, NY 10031 / ____ \ \ \ \ \ \ \ -------http://www.biosys.net/artem---------- /__/\ _/\ _\ \ _\ \ _\ \ _\ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE \ _\/ \/__/\ __/\ __/\ __/ WHO THINK THEY TALK SENSE -- ROBERT FROST ---------- Forwarded message ---------- Revision and extension of the HF-CC method Clementi E, Corongiu G JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 493: 1-20 DEC 15 1999 Abstract: The Hartree-Fock-correlation correction (HF-CC) molecular model is a recent post-HF perturbation model which decomposes the correlation correction into atomic and molecular components. In this work, the HF-CC model is modified with attention to weak and very weak interactions, and validated by computing the atomisation energy of 112 test molecules: 104 closed shell, from diatomic to naphthalene, and 8 radicals. The atomisation energies, computed at six successive approximations by optimising an increasing number of empirical parameters have mean deviations of 13.82, 11.90, 6.32, 4.57, 0.54 and 0.05 kcal/mol, respectively, relative to experiments. The method is successfully extended to weak interactions testing the dimer and trimer of water and the complexes H2O-X with X = Li+, Na+, K+, F-, Cl-. The feasibility to predict very weak interactions is tested with computations of van der Waals energies: at the computed minimum. He-2, Ne-2 and Ar-2 have inter nuclear distances and interaction energies in agreement with laboratory data. Finally, the total molecular binding energy is decomposed into computed bond energies that are comparable to the available experimental bond energies. Soft Coulomb hole method applied to theoretical equilibrium geometries of singlet diatomic molecules A. Hernández-Laguna and L. Alfonso-Méndez Estación Experimental del Zaidín (CSIC), C/Prof. Albareda 1, 18008 Granada, Spain P. Otto University Erlangen-Nürnberg, Egerlandstraße 3, D-91055 Erlangen, Germany It has been demonstrated that the soft Coulomb hole method is a reliable and efficient approach to calculate the electron correlation energy for atoms and molecules. In this method the perturbation operator –exp(–ar)/r12 is introduced, where determines the size of the Coulomb hole. The set of parameters for has been redetermined to calculate equilibrium bond distances. Calculations have been performed for 41 homo- and heteronuclear singlet diatomic molecules and ions (X 1+), including atoms of the second and third periods of the periodic table. The soft Coulomb hole correlation energies are compared to the corresponding empirical correlation energies. In general, calculated equilibrium bond distances are in better agreement with the experimental values than Hartree-Fock and Møller-Plesset-2 results. With respect to Møller-Plesset-3, the soft Coulomb hole method gives slightly larger values for the average deviations, except for the homonuclear series Molecular correlation energy with the HF-CC method Clementi E, Corongiu G CHEMICAL PHYSICS LETTERS 282 (5-6): 335-346 JAN 23 1998 Abstract: The 'HF-CC' model is extended from atomic to molecular systems. An analysis of the total and binding energy components points out mechanisms of molecular binding and a strategy to compute the latter via a partitioning of the correlation energy into atomic and molecular components. The HF-CC model is size consistent and basis set independent. We considered 41 molecules at optimised geometry with basis sets near to the Hartree-Fock limit. The average atomisation energy is 69.65% of the experimental data (average error is 147.59 kcal/mol) from Hartree-Fock and becomes 95.10%, 97.68%, and 99.52% (average errors become 31.79 kcal/mol, 10.54 kcal/mol, and 2.36 kcal/mol, respectively) for the HF-CC model with either one parameter (for the H atom), or one parameter per each atomic species, or one parameter per each class of an atomic species; the Becke-Perdue BP-86 density functional yields 94.45% with an average error of 20.43 kcal/mol. HARTREE-FOCK SOFT COULOMB HOLE TO ESTIMATE CORRELATION ENERGIES IN ATOMS, MOLECULES AND POLYMERS OTTO, P;REIF, H;HERNANDEZLAGUNA, A THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 340: 51-62 SEP 20 1995 Abstract: We have shown that the empirical correction introduced into the Hartree-Fock method to calculate correlation energies for atoms and therefore to remove the error caused by the so-called Coulomb hole can be extended from atoms to molecules and polymers. A reformulation was required of the necessary parameter representation. The reparametrization has been performed staying as close as possible to the original expressions for atoms reported by Chakravorty and Clementi (S.J. Chakravorty and E. Clementi, Phys. Rev. A, 39 (1989) 2290). In addition to their work, where the correlation energy has been calculated with the self-consistent Hartree-Fock wavefunction and the correction integrals, we have performed investigations, including the perturbation operator in the Fock operator, so that the total energy also contains the correlation energy. The applications of this approach to atoms and molecules show that the total electron correlation energies and ionization potentials calculated as differences of total energies can be obtained very satisfactorily. On the basis of the reported calculations it turns out that one obtains better agreement with reference values of more sophisticated calculations when the correction integrals are used to build up the Fock matrix. Furthermore we have found that the magnitude of the correlation energy depends only weakly on the size of the basis sets, which makes this empirical method very attractive for its application to large molecular and polymeric systems. COULOMB-HOLE-HARTREE-FOCK FUNCTIONAL FOR MOLECULAR-SYSTEMS CLEMENTI E, HOFMANN DWM THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 330: 17-31 JAN 10 1995 Abstract: We have extended to molecules a density functional previously parametrized for atomic computations. The Coulomb-hole-Hartree-Fock functional, introduced by Clementi in 1963, estimated the dynamic correlation energy by the computation of a Hartree-Fock type single-determinant wavefunction, where the Hartree-Fock potential was augmented with an effective potential term, related to a hard Coulomb hole enclosing each electron. The method was later revised by S. Chakravorty and E. Clementi, Phys, Rev. A, 38 (1989) 2290, so that a Yukawa-type soft Coulomb hole replaced the previous hard hole. Atomic correlation energies, computed for atoms with Z = 2 to 54, as well as for a number of excited states, validated the method. In this work we have parametrized for molecules a function which controls the width of the soft Coulomb hole by fitting the first and second atomic ionization potentials of atoms with 1 less than or equal to Z less than or equal to 18 and the binding energies of a few diatomic molecules. The parametrization was successfully validated by computing the dissociation energy for a number of molecules. A few-determinant version of the Coulomb-Hartree-Fock method (CHF-N) necessary to account for the non-dynamic correlation correction and to ensure proper dissociation products, is briefly discussed with reference to a previous proposal by G.C. Lie and E. Clementi, J. Chem. Phys., 60 (1974) 1275 and 60 (1974) 1288. EXTENSION OF THE COULOMB-HOLE-HARTREE-FOCK THEORY TO MOLECULES DEWINDT L, HOFMAN DWM, PISANI L, CLEMENTI E INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 53 (2): 131-147 JAN 15 1995 Abstract: The Coulomb-Hole-Hartree-Fock method introduced by E. Clementi in the early 1960s and reparametrized more recently by S. Chakraworty and E. Clementi to compute the correlated electronic energy in atomic systems, is here extended to compute molecules. The new parametrization is obtained empirically by fitting first and second atomic ionization potentials from He to Ca and a few diatomic molecules. The present formulation makes use of either one or more determinants in order to ensure proper dissociation products, following the early proposal of G. C. Lie and E. Clementi in the context of density functional computations for molecular systems. The new formulation is tested against the dissociation energies of a large number of molecules and it is found satisfactory. COULOMB-HOLE-HARTREE-FOCK FUNCTIONAL CLEMENTI E, HOFMANN DWM INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 52 (4): 849-865 NOV 5 1994 Abstract: We have extended to molecules a density functional previously parametrized for atomic computations. The Coulomb-hole-Hartree-Fock functional, introduced by Clementi in 1963, estimates the dynamical correlation energy by the computations of a Hartree-Fock-type single-determinant wave function, where the Hartree-Fock potential was augmented with an effective potential term, related to a hard Coulomb hole enclosing each electron. The method was later revisited by S. Chakravorty and E. Clementi [Phys. Rev. A 39, 2290 (1989)], where a Yukawa-type soft Coulomb hole replaced the previous hard hole; atomic correlation energies, computed for atoms with Z = 2 to Z = 54 as well as for a number of excited states, validated the method. In this article, we parametrized a function, which controls the width of the soft Coulomb hole, by fitting the first and second atomic ionization potentials of the atoms with 1 less-than-or-equal-to Z less-than-or-equal-to 18. The parametrization has been preliminarily validated by computing the dissociation energy for a number of molecules. A few-determinant version of the Coulomb-hole-Hartree-Fock method, necessary to account for the nondynamic correlation corrections, is briefly discussed. On Wed, 21 Mar 2001, Vitaly Rassolov wrote: > Artem, > > The main stuff in JCP_corrop.pdf article. There is a bit on problems of > new operator in H2 molecule in the other article. Peter Gill is working > on a similar approach now, but as far as I know, his publications are > still in the pipeline. > > Cheers, > _______ > > Vitaly Rassolov rassolov@chem.nwu.edu > Chemistry Department tel. (847) 491-3423 > Northwestern University fax (847) 491-7713 > > On Wed, 21 Mar 2001, Artem Masunov wrote: > > > Privet Vitaly! > > I was a little disappointed to learn that you terminated you project on > > r12 operators. Did you ever publish the stuff presented at Sanibel 2 yrs > > ago? > > If not, can you at least send me that abstract with the relevant > > references (I am sure you searched for the refs)? > > I would greatly appreciate that. > > > > Artem > > > > -- > > > > __ ___________ Artem.Masunov@USA.net; Tel 212-650-7792 > > / \ / __ __ \ Computational Biophysical Chemistry Group > > / \/\ \ \ \ \ \ Chemistry Dept, City College, CUNY > > / /\ \ \ \ \ \ \ \ J-1325, Convent Ave, New York, NY 10031 > > / ____ \ \ \ \ \ \ \ -------http://www.biosys.net/artem---------- > > /__/\ _/\ _\ \ _\ \ _\ \ _\ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE > > \ _\/ \/__/\ __/\ __/\ __/ WHO THINK THEY TALK SENSE -- ROBERT FROST > > > > > > > -- __ ___________ Artem.Masunov@USA.net; Tel 212-650-7792 / \ / __ __ \ Computational Biophysical Chemistry Group / \/\ \ \ \ \ \ Chemistry Dept, City College, CUNY / /\ \ \ \ \ \ \ \ J-1325, Convent Ave, New York, NY 10031 / ____ \ \ \ \ \ \ \ -------http://www.biosys.net/artem---------- /__/\ _/\ _\ \ _\ \ _\ \ _\ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE \ _\/ \/__/\ __/\ __/\ __/ WHO THINK THEY TALK SENSE -- ROBERT FROST From chemistry-request@server.ccl.net Thu Mar 22 04:39:56 2001 Received: from nikias.cc.uoa.gr ([195.134.68.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2M9dtD12754 for ; Thu, 22 Mar 2001 04:39:56 -0500 Received: from localhost (jkerkin@localhost) by nikias.cc.uoa.gr (8.9.3/8.9.3) with SMTP id LAA04407 for ; Thu, 22 Mar 2001 11:39:54 +0200 (EET) Date: Thu, 22 Mar 2001 11:39:54 +0200 (EET) From: John Kerkines To: chemistry@ccl.net Subject: Scalar relativistic corrections for CCSD(T)? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, Does anybody know of a program that can perform scalar relativistic corrections to an RCCSD(T) wavefunction? Best Regards, John From chemistry-request@server.ccl.net Thu Mar 22 10:46:27 2001 Received: from wn1.sci.kun.nl ([131.174.8.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MFkRD15174 for ; Thu, 22 Mar 2001 10:46:27 -0500 Received: from studs3.sci.kun.nl by wn1.sci.kun.nl via studs3.sci.kun.nl [131.174.124.4] with ESMTP for id f2MFkOT11556 (8.11.1/3.14); Thu, 22 Mar 2001 16:46:24 +0100 (MET) From: "E.L. Willighagen" Received: by studs3.sci.kun.nl via egonw@localhost for CHEMISTRY@ccl.net id f2MFkOI17664 (8.11.1/3.4); Thu, 22 Mar 2001 16:46:24 +0100 (MET) Date: Thu, 22 Mar 2001 16:46:24 +0100 (MET) Message-Id: <200103221546.f2MFkOI17664@studs3.sci.kun.nl> To: CHEMISTRY@ccl.net Subject: Translations Hi all, i am looking for translation lists of chemical term from one langauge to a second. I would prefere lists from which i *may* (copyright) extract translations. The result of the extraction will be used to generate a new multi-lingual translation list (freely available from http://www.sci.kun.nl/woc/translation/). Note that the language i am interested in are *not* limited to those mentioned on the website. thanx in advance. Egon Willighagen From chemistry-request@server.ccl.net Thu Mar 22 03:47:47 2001 Received: from shardagate.mahindrabt.com (root@[206.102.1.162]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2M8liD12401 for ; Thu, 22 Mar 2001 03:47:44 -0500 Received: from intranet.sharda.mahindrabt.com (root@intranet.sharda.mahindrabt.com [10.5.0.15]) by shardagate.mahindrabt.com (8.9.3/8.9.3/SuSE Linux 8.9.3-0.1) with ESMTP id OAA15373 for ; Thu, 22 Mar 2001 14:17:39 +0530 Received: from mahindrabt.com ([10.5.2.39]) by intranet.sharda.mahindrabt.com (8.9.3/8.9.3) with ESMTP id OAA17266 for ; Thu, 22 Mar 2001 14:17:37 +0530 Message-ID: <3AB9BA53.992B6D62@mahindrabt.com> Date: Thu, 22 Mar 2001 14:09:47 +0530 From: "Dr. Sudhir A. Kulkarni" Organization: Mahindra British Telecom Limited To: chemistry@ccl.net Subject: Slow drug delivery via polymers Hello, I am looking for references and pointers to theoretical/molecular modeling studies on polymer supported drug delivery systems. Thanks in advance. Sudhir Dr. Sudhir A. Kulkarni Mahindra British Telecom Limited sudhirk@MahindraBT.com From chemistry-request@server.ccl.net Thu Mar 22 04:44:51 2001 Received: from dire.bris.ac.uk ([137.222.10.60]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2M9ipD12820 for ; Thu, 22 Mar 2001 04:44:51 -0500 Received: from mole.chm.bris.ac.uk by dire.bris.ac.uk with SMTP-PRIV with ESMTP; Thu, 22 Mar 2001 09:44:37 +0000 Received: from chth044.chm.bris.ac.uk (chth044.chm.bris.ac.uk [137.222.40.38]) by mole.chm.bris.ac.uk (8.9.3/8.9.3) with SMTP id JAA06654; Thu, 22 Mar 2001 09:42:50 GMT From: Adrian Mulholland Sender: Adrian.Mulholland@bristol.ac.uk Reply-To: Adrian.Mulholland@bristol.ac.uk To: chemistry@ccl.net cc: mike smith Subject: Re: CCL:experiment of H-bond strength in solution In-Reply-To: <3AB52348.A090BE15@usc.edu> Message-ID: Date: Thu, 22 Mar 2001 09:39:20 +0000 (GMT) Priority: NORMAL X-Mailer: Simeon for Win32 Version 4.1.2 Build (32) X-Authentication: none MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dan Herschlag has done some interesting experimental work on H-bonds in solution, see e.g. Shan, S., Loh, S., Herschlag, D. 'The Energetics of Hydrogen Bonds in Model Systems: Implications for Enzymatic Catalysis', Science 272, 97-101 (1996) Shan, S., Herschlag, D. 'The change in hydrogen bond strength accompanying charge rearrangement: Implications for enzymatic catalysis' Proc. Natl. Acad. Sci. USA 93, 14474-14479 (1996) Shan, S., Herschlag, D. 'Energetic Effects of Multiple Hydrogen Bonds. Implications for Enzymatic Catalysis', J.Am.Chem.Soc. 118, 5515-5518 Shan, S. and Herschlag, D. (1998) 'Hydrogen Bonding in Enzymatic Catalysis: Analysis of Energetic Contributions.' In Methods in Enzymology , Vol. 308, Schramm, V.L. and Purich, D.L., eds. Academic Press, San Diego, pp. 246-276. Adrian ---------------------- Adrian Mulholland School of Chemistry Phone: 0117-928-9097 University of Bristol Fax: 0117-925-1295 Bristol BS8 1TS Adrian.Mulholland@bris.ac.uk From chemistry-request@server.ccl.net Thu Mar 22 04:48:02 2001 Received: from jivdhan.unipune.ernet.in ([196.1.114.31]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2M9m0D12846 for ; Thu, 22 Mar 2001 04:48:01 -0500 Received: from chem.unipune.ernet.in (chem.unipune.ernet.in [196.1.114.10]) by jivdhan.unipune.ernet.in (8.11.1/8.11.1) with ESMTP id f2M9bJw00715 for ; Thu, 22 Mar 2001 15:07:19 +0530 Received: from localhost (tcg@localhost) by chem.unipune.ernet.in (8.9.3/8.8.7) with ESMTP id PAA01257 for ; Thu, 22 Mar 2001 15:17:56 +0530 Date: Thu, 22 Mar 2001 15:17:56 +0530 (IST) From: "Students of Dr. S. R. Gadre" To: chemistry@ccl.net Subject: AM1/PECI in MOPAC query Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, where can i get a free downloadable MOPAC version which has a PECI(pair electron configuration interaction) option.... bala From chemistry-request@server.ccl.net Thu Mar 22 07:15:06 2001 Received: from mta5.263.net ([202.96.44.47]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MCF6D14299 for ; Thu, 22 Mar 2001 07:15:06 -0500 Received: by mta5.263.net (Postfix, from userid 60001) id D119614150A; Thu, 22 Mar 2001 20:16:34 +0800 (CST) MIME-Version: 1.0 Message-Id: <3AB9ED22.25316@mta5> Date: Thu, 22 Mar 2001 20:16:34 +0800 (CST) From: "Fan Jianmiao" To: CHEMISTRY@ccl.net Subject: setup a cluster and avoid g98 error link 9999 X-Priority: 3 X-Originating-IP: [61.132.182.2] Dear CCLers: I want to get some help on how to establish a cluster and how to avoid the error of gaussian 98 link 9999. Our lab needs a cluster running gaussian to get a better calculating envirement. But we haven't enough money, we want to buy some PC and form a small cluster. But now I don't know the price of Gaussian in parallel(can it sell to china?) and whether there is any other programs needed. Currently we have buy four PCs(each is equipted with 2 processors of pIII933 and 768M SDRAM) and a network switcher. But I haven't installed any software for paralleling yet. I wonder, how shall I make up the system? Another problem is how to avoid the error of g98 link 9999. This error is very common in our work. Usually we change the iop parameter, but it works not alwaysly. We found if the start geometry is not very good then maybe this problem will be conquered. And if the start geometry is similler to the finial , it will not come to a normail termination then. Why? Puzzling problem! I often saw this infomation on my screen: " Error termination request processed by link 9999. Error termination via Lnk1e in /usr/g98/l9999.exe. Job cpu time: 1 days 1 hours 39 minutes 8.0 seconds. File lengths (MBytes): RWF= 824 Int= 0 D2E= 0 Chk= 7 Scr= 1" What shall I do after I failed changing the iop parameter?If the geometry should not be wrong, how can I manage to overcome it? If there's anyone can give me some suggestion or comments on it, I would be very appreciated. Thanks for all in advance. With My Best Regards, Sincerely yours, Jim Fan ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Fan Jianmiao(Jim_Fan) Department of Chemistry East Campus,USTC Hefei,Anhui,230026,P.R.China Tel:86-551-3654322(dorm) E-Mail:jim_fan@263.net 86-551-3606640(lab) Http://mail.ustc.edu.cn/~fan/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ _____________________________________________ ÄÚÈÝ£º³¬¼¶ÓòÃû.Web¿ªÊ¼×¢²á£¬180Ôª/Ä꣬»¹ÓжÔÓ¦ÖÐÎÄÓòÃûµÈ£¬ link: http://cn.tf?263b From chemistry-request@server.ccl.net Thu Mar 22 07:19:29 2001 Received: from GOOFY1.UNI-MUENSTER.DE ([128.176.220.205]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MCJTD14317 for ; Thu, 22 Mar 2001 07:19:29 -0500 Received: by GOOFY1.UNI-MUENSTER.DE (Postfix, from userid 500) id 9AA86757CE; Thu, 22 Mar 2001 13:18:03 +0100 (CET) From: Stefan Grimme Organization: Universitaet Muenster, Organisch-Chemisches Institut To: chemistry@ccl.net Subject: Re: CCL:DFT is over !/? (expert opinion needed) Date: Thu, 22 Mar 2001 13:16:51 +0100 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain Cc: amasunov@blakey.sci.ccny.cuny.edu MIME-Version: 1.0 Message-Id: <01032213180300.16480@GOOFY1> Content-Transfer-Encoding: 8bit Sender: grimmes@goofy1.uni-muenster.de > Dear CCLers, > I just became aware of the recent paper by Clementi et al. (see > the relevant abstracts below). > It seems to me that the quest for correlation functional is over: > Clementi just did it (without any density, but with 16 > empirical parameters). > He...He, water trimer, and atomization energies to +/- 0.05 kcal/mol > sound pretty convincing. > What do you think? Dear Artem, I recently had the opportunity to talk with Clementi about his approach and I also read a recent preprint (I think the one you mentioned). I'm not really convinced that the Coulomb-hole approach with a lot of parameters represents a reasonable quantum chemical approch. The main points of my criticism are as follows: 1. The dispersive interactions are modelled by an empirical formula which means that the approach is not more than a combination of force field technology and QM in that respect, i.e. its a new version of QM/MM. 2. The Coulomb-hole (CH) improves on the HF atomization energies but does NOT improve the relative energies which we are most interested in (Clementi strongly emphasizes on atomisation energies but forgot to look to the relative energies!). Simple organic reaction energies are even WORSE with the CH-HF method compared to HF. Even the simplest DFT's perform better in that respect. 3. An important part of the new CH-HF formalism is based on Mulliken charges and bond orders. We all know the problems associated with this approach (strong basis set dependence) and I therefore expect that each basis set would need its own parametrization (this problem has not been discussed in the paper I know). 4. Some time ago we tested a simpler (meaning a smaller number of parameters) version of CH-HF for He and H-. The result was that the radial densities were even worse than those from HF when compared with almost exact densities. My impression was that the basic correlation effects are NOT included accurately, even not in a qualitative manner. Again, DFT improves upon HF, at least qualitatively. Thus, I don't expect any improvement for properties with the CH-HF method (I think this question is important and Clementi has to investiagte this. We know that DFT does not only improve energies but also properties like dipole moments etc.; the reason is simply that the DFT densities are on the whole better than HF densities). In summary I think the approach is worth while testing it but I don't think that "the quest for correlation functional is over". Stefan _________________________________________________________ Prof. Dr. Stefan Grimme Organisch-Chemisches Institut (Abt. Theoretische Chemie) Westfaelische Wilhelms-Universitaet, Corrensstrasse 40 D-48149 Muenster, Tel (+49)-251-83 36512/33241/36515(Fax) Email:grimmes@uni-muenster.de http://www.uni-muenster.de/Chemie/OC/research/grimme/ _________________________________________________________ Positions available for carrying out doctoral or postdoctoral studies in chemistry in Münster: http://www.uni-muenster.de/Chemie/OC/positions/ _________________________________________________________ From chemistry-request@server.ccl.net Thu Mar 22 12:17:41 2001 Received: from havana.ks.uiuc.edu ([130.126.120.73]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MHHfD16095 for ; Thu, 22 Mar 2001 12:17:41 -0500 Received: from geneseo.ks.uiuc.edu (geneseo.ks.uiuc.edu [130.126.120.127]) by havana.ks.uiuc.edu (8.9.1/8.9.1) with ESMTP id LAA29757; Thu, 22 Mar 2001 11:17:40 -0600 (CST) Received: (from johns@localhost) by geneseo.ks.uiuc.edu (8.9.3+Sun/8.9.1) id LAA08348; Thu, 22 Mar 2001 11:17:39 -0600 (CST) Date: Thu, 22 Mar 2001 11:17:39 -0600 From: John Stone To: deva@XRAY.bmc.uu.se, chemistry@ccl.net Subject: Re: Orthographics projections in VMD Message-ID: <20010322111738.C8296@geneseo.ks.uiuc.edu> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 1.0i Hi, We just got back from presenting a paper on some of our recent VMD work at Siggraph I3D, so we missed this topic while we were out of town. Anyway, we are working on improving the renderer export code in VMD so that it can produce orthographic views in POV-Ray, Raster3D, Tachyon, and other programs. There is some tricky stuff we have to unravel to make this work well, but I'm hoping we'll get this in one of the upcoming beta versions soon. Thanks for using VMD! John Stone vmd@ks.uiuc.edu -- NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801 Email: johns@ks.uiuc.edu Phone: 217-244-3349 WWW: http://www.ks.uiuc.edu/~johns/ Fax: 217-244-6078 From chemistry-request@server.ccl.net Thu Mar 22 11:04:46 2001 Received: from mail.chem.tamu.edu ([165.91.176.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MG4kD15572 for ; Thu, 22 Mar 2001 11:04:46 -0500 Received: from mail.chem.tamu.edu ([165.91.177.236]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Thu, 22 Mar 2001 10:05:15 -0600 Sender: fan@mail.chem.tamu.edu (Huajun Fan) Message-ID: <3ABA233C.9F2754CD@mail.chem.tamu.edu> Date: Thu, 22 Mar 2001 10:07:24 -0600 From: Huajun Fan X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 CC: chemistry@ccl.net Subject: error message question References: <200103211739.f2LHd0t02732@water.cc.mcgill.ca> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I would like to ask if any one have had this kind of error message before and what it means. I was running a freqency calculation with Gussian 98, A.6 version. It is 31 atoms (2 metal, C, N, O, H and S) and 272 basis functions. Although it is high spin, the calculation reached the SCF convergency and give spin conatmination ok. The following is the error message I got: ---- Leave Link 1110 at Thu Mar 22 04:22:25 2001, MaxMem= 6291456 cpu: 29102.6 (Enter /usr/local/g98/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2. Error #1 in AlGdDF. Error termination via Lnk1e in /usr/local/g98/l1002.exe. Job cpu time: 0 days 14 hours 20 minutes 59.7 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 2 Scr= 1 ---- Any suggestions will be high appreciated. Thanks in advance. Huajun From chemistry-request@server.ccl.net Thu Mar 22 11:40:59 2001 Received: from gip.u-picardie.fr ([193.49.184.17]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MGewD15861 for ; Thu, 22 Mar 2001 11:40:58 -0500 Received: from labo5 (labo5.sa.u-picardie.fr [195.83.150.83]) by gip.u-picardie.fr (8.9.3/8.9.3) with SMTP id RAA01745 for ; Thu, 22 Mar 2001 17:40:57 +0100 Date: Thu, 22 Mar 2001 17:40:57 +0100 Message-Id: <200103221640.RAA01745@gip.u-picardie.fr> X-Sender: fyd-phar@mailx.u-picardie.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: Francois Dupradeau Subject: BABEL & sybyl format Dear All, I converted PDB structures to the SYBYL format using BABEL. The obtained SYBYL structures are not recognized by InsightII (MSI) when I try to load it (using the SYBYL format). Is it possible to created SYBYL format with BABEL compatible with InsightII ? Thanks, Best regards Francois -- F.-Y. Dupradeau http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm From chemistry-request@server.ccl.net Thu Mar 22 11:25:50 2001 Received: from gandalf.cber.nih.gov ([128.231.52.5]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MGPoD15677 for ; Thu, 22 Mar 2001 11:25:50 -0500 Received: from localhost (rvenable@localhost) by gandalf.cber.nih.gov (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id LAA84841; Thu, 22 Mar 2001 11:17:47 -0500 (EST) Date: Thu, 22 Mar 2001 11:17:46 -0500 From: Rick Venable To: Konrad Hinsen cc: kresslists@kressworks.com, chemistry@ccl.net Subject: Re: CCL:DCD and software reuse (was Qmol: Molecular viewer for Windows) In-Reply-To: <200103211808.TAA07627@chinon.cnrs-orleans.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII >> Commercialization means different things to different people. When >> someone develops code that gives them a 'competitive advantage' in >> getting grant money, they aren't inclined to distribute the code to >> others. Isn't that another form of 'commercialization'? On Wed, 21 Mar 2001, Konrad Hinsen wrote: > The question was why some code is available for a small fee, or for > free but only after signing a license contract, which typically > forbids redistribution. One reason I have heard is that people want > to keep track of all users, in order to mention the popularity of > their product to their sponsors. But I am sure that other counting > schemes can be found (e.g. references to some publication). In the case of CHARMM, it is commercialization in the more classic sense; the existence of CHARMm as a product from MSI has placed contractual limits on the redistribution of the academic source code. This can hamper independent development projects which might wish to be able to read and write CHARMM-DCD files (which we call CHARMM binary trajectories). Note that code divergence may mean that XPLOR-DCD, CHARMm-DCD, and CHARMM-DCD formats may not be completely identical. In particular, CHARMM simulations run with features such as 4D dynamics, free energy perturbation, or fragment replicas may produce trajectory files which only CHARMM could read. =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable@nih.gov ALT email: rvenable@speakeasy.org =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= From chemistry-request@server.ccl.net Thu Mar 22 10:55:27 2001 Received: from mailhost.msi.com ([146.202.0.242]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2MFtQD15529 for ; Thu, 22 Mar 2001 10:55:26 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id HAA25617 for ; Thu, 22 Mar 2001 07:52:51 -0800 (PST) Received: from unknown(146.202.5.50) by mailhost.msi.com via smap (V2.0) id xma025606; Thu, 22 Mar 01 07:52:40 -0800 Message-Id: <5.0.2.1.0.20010308075029.00b1d4e0@sparky2.msi.com> X-Sender: jnauss@sparky2.msi.com X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Thu, 22 Mar 2001 07:51:00 -0500 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Advanced Customer Training Workshops in Houston, Texas, May 15-18 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding a pair of 2-day workshops at the University of Houston, Houston, Texas, May 15-18. These are advanced workshops for InsightII users. On May 15-16, the "Homology-Based Protein Design" training will be offered. This workshop is relevant to any of our customers who are interested in predicting protein structure and who would like to make more effective use of modeling in their work. During the two-day workshop, the process of producing a three-dimensional model from an amino acid sequence will be covered step-by-step. Both manual and automatic methodologies will be discussed. Prerequisites for this course are the "Introduction to Life Science Modeling with InsightII" workshop or extensive experience with InsightII. Following the homology workshop will be the "Structure-Based Drug design in InsightII Workshop" on May 17-18. This workshop is for advanced users who are interested in docking, structure-based ligand design, conformer generation, and molecular comparison techniques in the Insight II user interface environment. The focus for the workshop is on receptor based analysis of ligand binding and interactions using force field techniques rather than high-throughput screening. Fees for each 2-day course are $1000 commercial, $500 government, and $400 academic. However, register for both courses and receive a 25% discount for the second course. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact us should you have any questions. Thank you very much. Jeffrey L. Nauss 858-799-5555 Chris Arzt 858-799-5340 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752