From gillett@seismo.unr.edu Tue May 2 09:02:40 1995 Received: from solstice.ccs.unr.edu for gillett@seismo.unr.edu by www.ccl.net (8.6.10/930601.1506) id IAA15407; Tue, 2 May 1995 08:47:43 -0400 Received: from quake.seismo.unr.edu (mammoth.cs.unr.edu) by solstice.ccs.unr.edu (4.1/1.34) id AA06425; Tue, 2 May 95 05:44:16 PDT Received: by quake.seismo.unr.edu (4.1/1.34) id AA18309; Tue, 2 May 95 05:47:39 PDT Date: Tue, 2 May 95 05:47:39 PDT From: gillett@seismo.unr.edu (Steve Gillett) Message-Id: <9505021247.AA18309@quake.seismo.unr.edu> To: chemistry@ccl.net Subject: Mailing list/ftp sites Hi-- I'm interested in the computational chemistry mailing list, and in particular whether any modeling software (e.g., MMII) is available via ftp. Thanks much-- Stephen L. Gillett Dept. Geosciences University of Nevada, Reno From dapprich@Mailer.Uni-Marburg.DE Tue May 2 09:32:39 1995 Received: from Mailer.Uni-Marburg.DE for dapprich@Mailer.Uni-Marburg.DE by www.ccl.net (8.6.10/930601.1506) id JAA15989; Tue, 2 May 1995 09:19:53 -0400 Received: by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA47872; Tue, 2 May 1995 15:19:50 +0200 From: dapprich@Mailer.Uni-Marburg.DE (Stefan Dapprich) Message-Id: <9505021319.AA47872@Mailer.Uni-Marburg.DE> Subject: Calculating overlap matrix To: chemistry@ccl.net (ccl) Date: Tue, 2 May 1995 15:19:49 +0200 (CES) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 829 Hi netters, I'm looking for a program (C or C++ source code would be best) which calculates the AO overlap matrix from a Gaussian 92 formatted checkpoint file (Test.FChk). Any hints would be greatly appreciated. Stefan Dapprich ------------------------------------------------------------------------------- "to be or nut^H^H^H -- sh^Gt, how do I delete.^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway ^C^C ^C Kill it ^Z ^Z ^Z (mumble mumble) Bus error (core dumped) ------------------------------------------------------------------------------- Dipl. Chem. Stefan Dapprich Philipps-Universitaet Marburg, AK Computerchemie Hans-Meerwein-Str. D-35032 Marburg, Germany Phone ++49-6421-28-5549 Fax ++49-6421-28-2189 ------------------------------------------------------------------------------- From EWING@jcvaxa.jcu.edu Tue May 2 10:17:40 1995 Received: from jcvaxa for EWING@jcvaxa.jcu.edu by www.ccl.net (8.6.10/930601.1506) id KAA16751; Tue, 2 May 1995 10:09:39 -0400 Received: from jcvaxa.jcu.edu by jcvaxa.jcu.edu (PMDF V4.3-7 #9465) id <01HQ0U61SY7K8Y5JYB@jcvaxa.jcu.edu>; Tue, 2 May 1995 10:08:57 EST Date: Tue, 02 May 1995 10:08:57 -0500 (EST) From: "David W. Ewing (216) 397-4241" Subject: Chemical Information Symposium - May 31, Akron, OH To: chminf-l@iubvm.usc.indiana.edu, chemistry@ccl.net, neomig@charles.polymer.uakron.edu, chemcom@ubvm.buffalo.edu Message-id: <01HQ0U61VD0Y8Y5JYB@jcvaxa.jcu.edu> X-VMS-To: IN%"chminf-l@iubvm.usc.indiana.edu", IN%"chemistry@ccl.net", IN%"neomig@charles.polymer.uakron.edu", IN%"chemcom@ubvm.buffalo.edu" X-VMS-Cc: EWING MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Symposium on Chemical Information, ACS Regional Meeting, Akron OH May 31, 1995 David W. Ewing, Organizer See April 10 issue of C&E News for registration information**, or send your US mail address to Dave Ewing at ewing@jcvaxa.jcu.edu ** C&E News does not have the correct registration fees. They are: Advance On-site ACS member 65 80 Nonmember 80 80 Student 20 20 Retired 30 30 HS Teacher 30 30 One day 45 50 Session 1, WEDNESDAY MORNING 8:30-33. OhioLINK:A statewide virtual library. Thomas J. Sanville 9:30-34. Chemical information on the internet. Ann D. Bolek 9:50-Break 10:10-35.An overview of chemistry resources on the internet. Gary D. Wiggins 11:10-36.The University of Akron's departmental chemistry infor- mation system: breaking ground on the World Wide Web. William A. Daunch, Peter L. Rinaldi, Linda Lancki. Session 2, WEDNESDAY AFTERNOON 1:30-37. Electronic mail, electronic lists and computational chemistry list. Jan K. Labanowski, Charles F. Bender 2:30-38. CXF - the chemical exchange format. Joseph Mockus, Thomas D. Steckert 2:50-Break 3:20-39. META, P450 and polycyclic aromatic hydrocarbons. Jan M. Fleischer, Giles Klopman 3:50-40. Determining the binding constants of biologically active compounds to nucleic acids; a nonlinear regression approach. David E. Booth 3:50-41. The application of neural networks to chemical process control. James H. Hamburg, David E. Booth, Jay Weinroth 4:10-42. Using polynomial smoothing and data bounding for detec- tion of nuclear material diversions and losses. Paul Sebastian, David E. Booth, Michael Hu Abstracts are available upon request (send your US mail address to ewing@jcvaxa.jcu.edu). From jkong@is.dal.ca Tue May 2 11:02:48 1995 Received: from is.dal.ca for jkong@is.dal.ca by www.ccl.net (8.6.10/930601.1506) id KAA17638; Tue, 2 May 1995 10:53:24 -0400 Received: by is.dal.ca (AIX 3.2/UCB 5.64/4.03) id AA48397; Tue, 2 May 1995 11:53:52 -0300 Date: Tue, 2 May 1995 11:53:51 -0300 (ADT) From: Jing Kong Subject: Anharmonic force constant clcn. To: CCL Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, We want to calculate the anharmonic force constants at mass-adjuted normal coordinates from the anharmonic force constants at true curvilinear coordinates obtained from experiment. There are a few literacture describing it, such as "Anharmonic force constant calculations" by Hoy, Mills and Strey at U of Reading, England. Does anyone know where we can a program doing such thing? Your help is much appreciated. Regards, Jing From belletem@ERE.UMontreal.CA Tue May 2 12:47:44 1995 Received: from condor.CC.UMontreal.CA for belletem@ERE.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id MAA19913; Tue, 2 May 1995 12:36:56 -0400 Received: from eole.ERE.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA01244 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Tue, 2 May 1995 12:36:37 -0400 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (940406.SGI/5.17) id AA19193; Tue, 2 May 95 12:36:36 -0400 Received: by tornade.ERE.UMontreal.CA (940406.SGI/5.17) id AA15350; Tue, 2 May 95 12:36:35 -0400 Date: Tue, 2 May 1995 12:36:34 -0400 (EDT) From: Belletete Michel Subject: summary : Amber calculations To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to everyone who responded to my mail "amber calculations" dated April 25. I am summarising the responses below: The problem that I have been facing is the lack of bending parameters for atom types OS-CT-OS for AMBER calculations using Hyperchem. The origin of the problem is that I used Model builder of Hyperchem to build my molecule. This builder does not recognise the anomeric effect in carbohydrates. Homan in his paper Biochemistry: 29,9110(1990) defines additional atom types for the ring 0xygen and for both C1 and O1 in alpha and beta sugars. This is needed to account for the distinctly different bond lengths and angles about C1 in sugars. The solution is to buy Chem plus and use the saccharide builder and the problem of OS-CT-OS atom types will disappear.If you have edition 4 of Hyperchem but not chem plus, then compile the AmberS.. .txt. In you *.hin files, change the atom types of ring oxygen to OE instead of OS and the atom types C1 to AC if it is an alpha sugar and BC if beta sugar. Minimization should proceed smoothly. The crux of the problem thus was the wrong atom types defined in my molecule. The AMBER calculations does not work with these atom types. I hope this summarises the answers to the problem. Michel From grfamini@cbdcom.apgea.army.mil Tue May 2 14:02:44 1995 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.10/930601.1506) id NAA21029; Tue, 2 May 1995 13:52:59 -0400 Date: Tue, 2 May 95 13:49:15 EDT From: George R Famini To: chemistry@ccl.net Subject: Future COMP Programming Message-ID: <9505021349.aa19430@cbdcom.apgea.army.mil> Now that the Anaheim ACS meeting is over with, the Chicago ACS is well on its way (watch this space for a preliminary agenda real soon), it is time to start thinking about the future. By future, I mean Las Vegas (fall 97) and beyond. The Computers in Chemistry Division's programming was successful in Anaheim only because people took the time to organize symposia. This same will undoubtedly hold true for Chicago. Therefore, I am asking those of you who participate in ACS meetings (especially COMP) or those of you who want to, to consider organizing a symposium for Las Vegas or the Spring 98 (off hand I cannot remember where Spring 98 will be held). By planning this far in advance, it should alleviate alot of the last minute butterflies and problems (well, some, but from experience, not all). I am very open as to which symposia will be held in Las Vegas. My only request is that symposia not be identical to those in San Francisco (Sp 97), or Orlando (Fall 96) (this is less of a concern). If anyone is interested in organizing a symposium, please contact me. There is plenty of time (I do not like being rushed), but I would like Las Vegas pretty well shored up by this fall. If you feel concerned about what it entails to organize a symposium, please do not hesitate to call me ((410)671-2552). George R. Famini COMP Program Chair From zacarias@PAPALOTL.PQUIM.UNAM.MX Tue May 2 15:18:33 1995 Received: from PAPALOTL.PQUIM.UNAM.MX for zacarias@PAPALOTL.PQUIM.UNAM.MX by www.ccl.net (8.6.10/930601.1506) id PAA22579; Tue, 2 May 1995 15:03:54 -0400 Received: by PAPALOTL.PQUIM.UNAM.MX (931110.SGI/911001.SGI) for chemistry@ccl.net id AA13083; Tue, 2 May 95 13:01:44 -0600 Date: Tue, 2 May 95 13:01:44 -0600 From: zacarias@PAPALOTL.PQUIM.UNAM.MX (Angelica Garcia Zacarias) Message-Id: <9505021901.AA13083@PAPALOTL.PQUIM.UNAM.MX> To: chemistry@ccl.net Subject: RE on TM systems part 2 Dear CCL's I am sending the summary of the responses on separate mail, Thanks a lot to all you who responded Now I would like to be more specific on the question. It can be concluded that relativistic effects are going to have both, qualitative and quantitative effects on molecules having heavy atoms. The problem now centers on the ability of present methods to be able to account for those effects. However, an assessment of relativistic methods would be possible only when the errors on the non-relativistic methods (NR) are substantially smaller than the relativistic corrections, which seems to me, it is not the case presently. May I have your comments on this point. It is very important. If the errors on the NR are already much bigger than the relativistic corrections, and we normally consider then acceptable, why wonder in doing the relativistic corrections for such a cases. Of course, the other variable that gets into the problem, is the lack (it seems to me, please your comments) of high precision measurements as those that exist for systems containing first or second row atoms. Therefore, the main question here is, up to what element(s) the errors on the NR methods are so large that makes the relativistic corrections practically irrelevant. Just to avoid missinterpretations, we are not expressing that the relativistic corrections for those cases are not important, but it is their size with respect to errors that are already made what makes impossible any assessment or validation of relativistic methods. Thanks again With best regards Angelica G.Zacarias _________________________________________________ Claudia Angelica Garcia Zacarias Quimica Inorganica, FyQ Teorica DEPg., Facultad de Quimica, UNAM Mexico, D.F. 04510 Tel/Fax: (525) 622 3724 e-mail: zacarias@papalotl.pquim.unam.mx _________________________________________________ Solo con nuestras flores nos alegramos Solo con nuestros cantos florece nuestra tristeza Nezahualcoyotl From zacarias@PAPALOTL.PQUIM.UNAM.MX Tue May 2 15:47:46 1995 Received: from PAPALOTL.PQUIM.UNAM.MX for zacarias@PAPALOTL.PQUIM.UNAM.MX by www.ccl.net (8.6.10/930601.1506) id PAA23776; Tue, 2 May 1995 15:43:07 -0400 Received: by PAPALOTL.PQUIM.UNAM.MX (931110.SGI/911001.SGI) for chemistry@ccl.net id AA13335; Tue, 2 May 95 13:40:56 -0600 Date: Tue, 2 May 95 13:40:56 -0600 From: zacarias@PAPALOTL.PQUIM.UNAM.MX (Angelica Garcia Zacarias) Message-Id: <9505021940.AA13335@PAPALOTL.PQUIM.UNAM.MX> To: chemistry@ccl.net Subject: summary RE on TM systems Dear CCL's Here is a summary of replies I have received. If you have any new information about this, I will appreciate it. _________________________________________________ Claudia Angelica Garcia Zacarias Quimica Inorganica, FyQ Teorica DEPg., Facultad de Quimica, UNAM Mexico, D.F. 04510 Tel/Fax: (525) 622 3724 e-mail: zacarias@papalotl.pquim.unam.mx _________________________________________________ Solo con nuestras flores nos alegramos Solo con nuestros cantos florece nuestra tristeza Nezahualcoyotl _________________________________________________ ******* Original Question ******* Dear CCL's I would appreciate your comments on the use of relativistic corrections on molecular systems containing transition metals. Could you please send me your comments addressing questions like 1) What kind of methods are available right now? 2) How do they compare with respect to each other in the quality of the results? 3) I understand that they are very gross approximations to the exact theories, do they justify to be used? considering that nonrelativistic methods are not precise enough yet for systems containing several electrons. 4) How do the relativistic corrections affect quantities of chemical interest? like geometrical parameters or dissociation energies. 5) Have those methods been validated in any way? 6) For what elements and with what criteria are relativistic corrections "mandatory" or conversely, up to what elements are standard ab initio or DFT nonrelativistic methods applicable? and any other comment that you consider relevant. I will be glad to prepare a summary of the postings if interest arise. Many thanks in advance, With best regards Angelica Zacarias ******* Replies ****** >Isaac B. Bersuker wrote: > > -Dear Angelica Zacarias: > Relativistic effects are most important for transition metal systems (TMS). > Moreover, in some cases, for TMS with heavy atoms calculations without taking > account for relativistic effects may be nonsense. In my latest book > "Electronic Structure and Properties of Transition Metal Compounds. > Introduction > to the Theory" to be published by Wiley, New York, I included special sections > devoted to RE. Among the "chemical" > RE there are: relativistic contraction of bond lengths, bond energies, and > vibrational frequencies, changes in valence > activity (valences), s-orbital contraction that explains, for instance, the > "nobleness" and yellow color of gold, mixed sigma/pi bonding/antibonding > orbitals produced by the same (one) p orbital, and so on. There are several > review on this topic; see, for instance, P. Pyykko, Chem. Revs., 88, 563, 1988 > > Regards > I.B. Bersuker > > > * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * > Isaac B. Bersuker | E-mail: > Welch 3.140 | cmao771@charon.cc.utexas.edu (prefered) > Dept. of Chemistry | bersuker@eeyore.cm.utexas.edu > Univeristy of Texas at Austin | Phone: (512) 471-4671 > Austin, TX 78712 | Fax: (512) 471-8696 > * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * > Jan Hrusak wrote: > > Dear Angelika, > > Relativistics effects are indeed esential in many cases for > qualitative and quantitative description of TM containing systems. > Many examples could be given. Just an arbitrary choice from our > recent work: The relativistic stabilization of the of the Au-C bond > in AuCH2+ is 80 kcal/mol accompanied by a contraction of 0.35 A. > At the mean time many methods becomes available in this field and are > applied in the theoretical chemistry. It would be hopeless to try > to summarize at least the names of those who contributed to this > field. However, the most complete bibliography up to 1992 was > collected by Pekka Pyykko (Lecture notes in chemistry 60). This book > gives a beautiful overview about the complexity of the whole problem. > >From the practical view of a chemist interested in physicochemical > properties of heavy atom containing molecular systems there are few > more or less standard appraches how to involve the relativistic > effects into the calculation. Beside some emprical/semiempirical > methods the probably most frequently used approach are relativistic > effective core potentials (pseudopotentials, model potentials etc), > which allow to include the major part of the relativistic > contribution (mass velocity and Darwin terms) into a convetional ab > initio or DFT calculation. This is quite important, since the > correlation and relativistic contributions to the energy are of > comparable size and one has to pay attention to both effects. For > closed shell systems it was shown by us and many others, that such a > treatment is able to describe physicochemical properties (like > structures, BDE, vibrational frequences, IP, polarizabilities, etc.) > in a quite good agreement with both the experiment as well as more > sophisticated two or four component methods. > However, in many case also spin orbit effects becomes important and > one has to go behind this "cheap" approaches. In fact SO is important > not only for very heavy elements but olso for 3d-TM if one is looking > for spin changes (surface switchings) in course of a chemical > reaction. > As to the comparison of ab initio and DFT methods it seems, that for > many case the results are quite similar. The deviations between the > CCSD(T)/RECP and DFT/RECP calculated BDE's are in the order of few > kcal/mol and the structures and vibrational frequences are almost > identical. > > Jan Hrusak > > ---------------------------------------------------------------------------- > Dr. Jan Hrusak ############################### > J. Heyrovsky Institute of Physical Chemistry ## MEMOR ESTO CONGREGATIONIS ## > Academy of Sciences of the Czech Republic ## TVAE QVAM POSSEDISTI ## > Dolejskova 3, CZ-182 23 Prague 8 ## AB INITIO ## > Czech Republic ############################### > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Phone: (0042 2) 66 05 3436 FAX: (0042 2) 858 2307 > E-Mail: hrusak@jh-inst.cas.cz > ---------------------------------------------------------------------------- > > > Martin Kaupp wrote: > > Hi, > > You are asking very general, difficult, and far-reaching questions on > which a great number of researchers are working. > May I point you to Pekka Pyykko's 1988 review (Chem. Rev. 1988, 88, 563), > which gives a great deal of literature. Of course, the past 7 years have > seen further developments, e.g. with respect to relativistic all-electron > methods or with interesting applications. > > The answers to your questions of course strongly depend on the accuracy > you are interested in, on the properties you want to calculate, etc.. > Very crudely speaking, in practical calculations on reasonably-sized systems > scalar relativistic effects (cf. the review for definitions) are best > incorporated via quasirelativistic effective-core potentials (ECPs). > This applies both to standard ab initio and to density functional treatments, > although DFT allows quasirelativistic all-electron calculations also to > be carried out for surprisingly large systems. > With respect to typical quantities like structures and binding energies, > scalar relativistic corrections _need_ (!!) to be included at least for 5d-TMs, > but may be important even earlier in the periodic system (e.g. there > have recently been reports of sizeable effects even with copper-methyl > systems). > Spin-orbit coupling, which is also a relativistic effect, is much more > difficult to treat, and a 'standardized' methodology is not yet available. > SO-coupling is particularly important for spectroscopic quantities but, > beginning in the 5d-row, it may also affect structures etc., particularly > for open-shell systems of the very heavy atoms. > > Validation of, e.g., quasirelativistic ECP methods, is very important, > and is being carried out actively by many groups. Reviews in this area are > urgently needed, and I know of several people preparing such papers. Thus, > soon it should be easier for newcomers in the field to judge the > (I think remarkable) reliability of these approximate methods. > > Hope this helps. I'm sure you'll receive many more replies on this > rather fundamental question, as relativistic quantum chemistry is > a booming field (e.g. as exemplified by the program of the European > Science Foundation: ''Relativistic Effects in Heavy-Element Chemistry > and Physics'', headed by Prof. P. Pyykko, e-mail: pyykko@cc.helsinki.fi, > and Prof. B. Hess, e-mail: hess@rs9.thch.uni-bonn.de). > > Regards, Martin Kaupp > > ------------------------------------------------------------------ > | Dr. Martin Kaupp | > | Max-Planck-Institut fuer Festkoerperforschung, | > | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | > | Tel.: country-code+711/689-1532 | > | Fax.: country-code+711/689-1562 | > | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | > | | > | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | > | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | > | Tel.: country-code+711/685-4399 | > | Fax.: country-code+711/685-4442 | > ------------------------------------------------------------------ > > L. Ackermann wrote: > > in response to CCL request by zacarias@papalotl.pquim.unam.mx (e-mail ok???) > > > Hola Se~nor Zacarias, > you were asking for results on the relevance of relativistic tratment > of transition metal systems. You may want to check out a recent > article by Roesch and Krueger (Munich), in which relativistic > and montelativistic benchmark calculations for MO and MCO are compared > (both LDF and gradient corrected DFT results), M being Ni, Pd and (I > think) also Pt. It appeared in JCP a few weeks ago. > > With best regards > > L. Ackermann > > > <^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^> > < Dr. Lutz Ackermann > > < Davy-Faraday Research Laboratory > > < The Royal Institution of Great Britain > > < 21 Albemarle Street > > < London W1X 4BS > > < UK > > < > > < phone: +44-171-409 2992 ext 424 > > < FAX: +44-171-629 3569 > > < e-mail: lutz@ricx.ri.ac.uk > > vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv > > > ps: Por que no alegran Uds. con nuestras flores tambien? > -------- > Additionaly John Waite , Jiri Czernek > and Ulf Ryde > wrote, They have interest in the summary of responses. > R. Bone wrote: > > Reply to: RE>CCL:relativistic corrections on T > This may be a bit late, but if you want to see a host of applications > of high-level ab initio calculations with relativistic corrections, see > the papers of K. Balasubramanian (Arizona State, Tempe), in the last > 10 years or so. Mostly J. Chem. Phys. > > Hope this helps, > Richard Bone > > __________________________________________________________ > > Richard G. A. Bone, PhD. > Computational Chemist > Terrapin Technologies, Inc. > South San Francisco > USA > > E-mail rgab@trpntech.com > ****** THE END ****** From grfamini@cbdcom.apgea.army.mil Tue May 2 16:02:46 1995 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.10/930601.1506) id PAA24094; Tue, 2 May 1995 15:54:05 -0400 Date: Tue, 2 May 95 15:51:40 EDT From: George R Famini To: chemistry@ccl.net Subject: COMP Programming for Chicago Message-ID: <9505021551.aa11615@cbdcom.apgea.army.mil> Enclosed is the Preliminary Program for the Division of Computers in Chemistry for the Chicago ACS meeting. Please note, the final agenda is not yet complete, so some of the symposia may change, without notice. A final agenda, including titles and speakers, will be out in about a month. George R. Famini COMP Program Chair 210th ACS National Meeting, Chicago, IL Division of Computers In Chemistry G. R. Famini, US Army Edgewood RD&E Center, Aberdeen Prvg Gd, MD Session Title SUNDAY, AUGUST 8 - AM A.Homology Model Building and Docking B.Computational Evaluation of the Synthetic Feasibility of Compounds SUNDAY, APRIL AUGUST 20- PM A.Homology Model Building and Docking B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display MONDAY, AUGUST 21 - AM A.Chemistry on the Infobahn B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display C.QSAR and Related Techniques MONDAY, AUGUST 21- PM A.Chemistry on the Infobahn B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display C.QSAR and Related Techniques MONDAY, AUGUST 21- EVE Sci-Mix TUESDAY, AUGUST 22 - AM A.Force Fields: Methodology and Parameterization B.QSAR and Related Techniques TUESDAY, AUGUST 22 - PM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques TUESDAY, AUGUST 22 - EVE General Poster Session WEDNESDAY, AUGUST 23 - AM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques WEDNESDAY, AUGUST 23 - PM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques C.The Collaboratory: Laboratory Without Walls THURSDAY, AUGUST 24 - AM A.Bioinformatics B.General Oral THURSDAY, AUGUST 24 - PM A.Bioinformatics B.General Oral From PEROTT@if.ufrgs.br Tue May 2 17:17:48 1995 Received: from if1.if.ufrgs.br for PEROTT@if.ufrgs.br by www.ccl.net (8.6.10/930601.1506) id RAA25978; Tue, 2 May 1995 17:04:10 -0400 From: Received: from if1.if.ufrgs.br by if1.if.ufrgs.br (PMDF V4.3-10 #7035) id <01HQ1AZG6528000GUP@if1.if.ufrgs.br>; Tue, 02 May 1995 17:39:06 -0300 Date: Tue, 02 May 1995 17:39:06 -0300 Subject: Software for periodic systems To: chemistry@ccl.net Message-id: <01HQ1AZG7HAA000GUP@if1.if.ufrgs.br> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello Netters, I am a solid state physicist and I am interested in the calculation of physical properties of crystalline solids (such as lattice parameters, bulk modulus ... ) by ab initio or semiempirical methods. Could someone give me an indication of any software (public domain or commercial) that could handle with periodic systems? I will summarize to the net. Thanks in advance. Claudio Perottoni Instituto de Fisica - UFRGS e-mail: PEROTT@IF.UFRGS.BR From rbw@msc.edu Tue May 2 17:47:47 1995 Received: from noc.msc.edu for rbw@msc.edu by www.ccl.net (8.6.10/930601.1506) id RAA26680; Tue, 2 May 1995 17:43:40 -0400 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA22078; Tue, 2 May 95 16:43:39 -0500 From: rbw@msc.edu (Richard Walsh) Received: (rbw@localhost) by uh.msc.edu (8.6.8.1/8.6.6) id QAA15517 for CHEMISTRY@ccl.net; Tue, 2 May 1995 16:43:37 -0500 Date: Tue, 2 May 1995 16:43:37 -0500 Message-Id: <199505022143.QAA15517@uh.msc.edu> To: CHEMISTRY@ccl.net Subject: Computational Chemistry on SUN Sparc Systems ... To the CCL oracle: While SUN dominates the workstation market in overall number of units sold, its impact in the computational chemistry submarket is, to the best of my knowlegde, very limited. What is its real presence here (magnitude)? In what direction is it moving? Limited applications supported and the connection of chemistry applications often to GL graphics are must be among the rate limiting factors. How severe are these? What are the other factors? Your reflections would be of interest ... Sincerely, Richard Walsh Minnesota Supercomputer Center, Inc./CRAY Research, Inc.