From PUCHTA@anorganik.chemie.uni-erlangen.de Wed Dec 6 03:11:10 1995 Received: from faui45.informatik.uni-erlangen.de for PUCHTA@anorganik.chemie.uni-erlangen.de by www.ccl.net (8.6.10/950822.1) id CAA17640; Wed, 6 Dec 1995 02:58:16 -0500 Received: from kraftwerk.chemie.uni-erlangen.de (kraftwerk.chemie.uni-erlangen.de [131.188.121.211]) by uni-erlangen.de with ESMTP id IAA14803 (8.6.12/7.4f-FAU); for ; Wed, 6 Dec 1995 08:57:55 +0100 Received: from KRAFTWERK/MAILQUEUE by kraftwerk.chemie.uni-erlangen.de (Mercury 1.21); 6 Dec 95 08:57:12 +0100 Received: from MAILQUEUE by KRAFTWERK (Mercury 1.21); 6 Dec 95 08:57:03 +0100 From: "Ralph Puchta" Organization: Institut fuer Anorganische Chemie To: chemistry@www.ccl.net Date: Wed, 6 Dec 1995 08:57:02 +0100 Subject: semiempiric X-Confirm-Reading-To: "Ralph Puchta" X-pmrqc: 1 Return-receipt-to: "Ralph Puchta" Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: <31384BA1274@kraftwerk.chemie.uni-erlangen.de> Dear CCl-Users! 1. Does anyone know free semiempirical calculation program, that are not versions of ampac and mopac. 2. Which was the last free version of ampac? 3. Are there any free forcefield calculating programs? 4. On which ftp-server can I find these programs? Thank you very much for your help Ralph Puchta Puchta@anorganik.chemie.uni-erlangen.de From mam@atc.atccu.chula.ac.th Wed Dec 6 04:11:10 1995 Received: from atc.atccu.chula.ac.th for mam@atc.atccu.chula.ac.th by www.ccl.net (8.6.10/950822.1) id EAA18370; Wed, 6 Dec 1995 04:01:34 -0500 Received: by atc.atccu.chula.ac.th (5.57/CFTHAI-2e1.ULTRIX) id AA03950; Wed, 6 Dec 95 15:50:35 GMT Date: Wed, 6 Dec 95 15:50:35 GMT From: mam@atc.atccu.chula.ac.th (Thammarat Aree) Message-Id: <9512061550.AA03950@atc.atccu.chula.ac.th> To: chemistry@www.ccl.net Subject: buckyball Dear CCLs, I would like to know the experiment data about the position of doped particles in the lattice of C60- MnC60. n=1,2,3,4,5,6. If anyone know about this please tell me. Thank you. Best regards, Thammarat mam@atc.atccu.chula.ac.th From michael@argaman.tau.ac.il Wed Dec 6 04:32:29 1995 Received: from argaman.tau.ac.il for michael@argaman.tau.ac.il by www.ccl.net (8.6.10/950822.1) id EAA18894; Wed, 6 Dec 1995 04:32:29 -0500 Date: Wed, 6 Dec 1995 11:32:21 +0200 (IST) From: Michael shoken To: CHEMISTRY@www.ccl.net Subject: Protein 3D from secondary structure ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters! I am interested to find the names of some programs which could run via PC (486, Pentium etc) and give possibility to reconstruct approximate 3D structures of proteins on the basis of their primary sequences and on information about secondary structure (alpha and beta sheets etc). Thank you in advance, Michael ********************************************************* Dr. Michael Shokhen Senior researcher. Laboratory of rational drug design Department of Molecular Microbiology and Biotechnology, G.S.Wise Faculty of Life Sciences, Tel-Aviv University, 69978, Tel-Aviv, Israel. Fax: 972-3-6409407 Email: michael@argaman.tau.ac.il ********************************************************* From owner-chemistry@ccl.net Wed Dec 6 05:41:12 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id FAA19470; Wed, 6 Dec 1995 05:38:22 -0500 Received: from gaia.msicam.co.uk for rnobes@msicam.co.uk by bedrock.ccl.net (8.7.1/950822.1) id FAA02009; Wed, 6 Dec 1995 05:38:18 -0500 (EST) Received: by gaia.msicam.co.uk (940816.SGI.8.6.9/SMI-4.1 (MSI-Cambridge)) id KAA27163; Wed, 6 Dec 1995 10:33:06 GMT From: rnobes@msicam.co.uk (Ross Nobes) Message-Id: <199512061033.KAA27163@gaia.msicam.co.uk> Subject: Re: CCL:G:G94: B3LYP energy and Charge To: frisch@lorentzian.com (Mike Frisch) Date: Wed, 6 Dec 1995 10:33:05 +0000 (GMT) Cc: chemistry@ccl.net Reply-To: rnobes@msi.com In-Reply-To: <9512051730.AA14738@mjf> from "Mike Frisch" at Dec 5, 95 12:30:57 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Mike Frisch writes: > > > The answer is that both are right! The Gaussian definition of B3LYP > > uses the VWN local correlation functional; most other programs use > > what Gaussian terms VWN5. > > > > No, B3LYP was defined to use VWN3. Using the same name for two different > functionals is a disservice to everyone and makes reproducing other peoples > results impossible. This used to be a major problem in the DFT area, and > things are finally improving with regard to terminology. To take a name for > something that is specified in the literature and use it for something > different is a major step backwards. Published and in-press tests of B3LYP > all use VWN3; an assumption that the same conclusions apply to a different > functional just because it has the same name are not valid. > Point taken. All that I was implying in my original answer was that there are no 'numerical' problems here - both programs are giving correct results within their own definitions of B3LYP. Most programs (such as Mulliken, CADPAC, MOLPRO, Turbomole) use the VWN5 functional uniformly as the local correlation part of functionals such as SVWN, B3P86 and B3LYP. It is unfortunate that Gaussian is alone in using an alternative VWN local correlation functional and (as Mike says) that the terminology is not consistently defined. The issue is further confused by a bug in the Gaussian 92/DFT open-shell VWN5 code which leads to small discrepancies with the other programs even when extremely large quadrature grids are used. -- +----------------------------------------------------------------+ | Dr Ross Nobes | | Senior Scientist, Quantum Mechanics ! | | | BIOSYM/Molecular Simulations | | 240/250 The Quorum Phone: + 44 1223 413300 | | Barnwell Road Fax: + 44 1223 413301 | | Cambridge CB5 8RE, UK E-mail: rnobes@msicam.co.uk | +----------------------------------------------------------------+ From owner-chemistry@ccl.net Wed Dec 6 08:56:15 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA21207; Wed, 6 Dec 1995 08:44:45 -0500 Received: from gatekeeper.eastman.com for bewilson@eastman.com by bedrock.ccl.net (8.7.1/950822.1) id IAA02768; Wed, 6 Dec 1995 08:44:42 -0500 (EST) Received: by gatekeeper.eastman.com; id JAA26615; Wed, 6 Dec 1995 09:01:45 -0500 Received: from emngw1.eastman.com(164.89.254.2) by gatekeeper.eastman.com via smap (g3.0.1) id xma026609; Wed, 6 Dec 95 09:01:25 -0500 Received: by eastman.com id AA27479 (5.67b/IDA-1.5 for chemistry@ccl.net); Wed, 6 Dec 1995 08:37:24 -0500 Received: from stc150.kpt.emn.com by eastman.com with SMTP id AA45140 (5.67b/SMI-4.1 for ); Wed, 6 Dec 1995 08:37:24 -0500 Date: Wed, 6 Dec 1995 08:37:24 -0500 Message-Id: <199512061337.AA45140@eastman.com> Received: from prla26 by stc150.kpt.emn.com (MX V4.1 VAX) with SMTP; Wed, 06 Dec 1995 08:43:54 EDT X-Sender: u859723@stc150 X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: Bruce Wilson Subject: nmr coupling constants I asked for info a few days ago about calculations involving coupling constants. Several people have asked for a summary. I will do so, but I'm working to follow some of the leads and learn something before I send out that summary. Thanks. Bruce E. Wilson (bewilson@eastman.com) Information Technology Division Eastman Chemical Company Voice: (423) 229-8886 FAX: (423) 229-4558 From toukie@zui.unizh.ch Wed Dec 6 10:41:15 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id KAA23115; Wed, 6 Dec 1995 10:30:16 -0500 From: Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA02344; Wed, 6 Dec 95 16:30:05 +0100 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA41336; Wed, 6 Dec 1995 16:30:01 +0100 Message-Id: <9512061530.AA41336@rzurs3.unizh.ch> Subject: File conversions for STERIMOL To: chemistry@www.ccl.net Date: Wed, 6 Dec 1995 16:30:01 +0100 (MET) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Content-Length: 474 Dear Colleagues; I would like to know if anyone has, or is aware of, a programme or file format conversion method, that would allow one to convert from one of the popu- lar structural file formats (such as one of the file formats included in BABEL) to a format acceptable for analysis using the programme STERIMOL? If so, kindly send details at your earliest convenience. Thanks in advance to all responders. Sincerely, S. Shapiro ZH, CH toukie@zui.unizh.ch From owner-chemistry@ccl.net Wed Dec 6 11:11:15 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA23484; Wed, 6 Dec 1995 11:00:06 -0500 Received: from relay5.UU.NET for frisch@lorentzian.com by bedrock.ccl.net (8.7.1/950822.1) id LAA04421; Wed, 6 Dec 1995 11:00:05 -0500 (EST) Received: from uucp3.UU.NET by relay5.UU.NET with SMTP id QQzsyp06259; Wed, 6 Dec 1995 10:59:59 -0500 (EST) Received: from m10.UUCP by uucp3.UU.NET with UUCP/RMAIL ; Wed, 6 Dec 1995 11:00:04 -0500 Received: from mjf by m10.lorentzian.com; Wed, 6 Dec 1995 09:24:01 -0500 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA20136; Wed, 6 Dec 1995 09:24:01 -0500 From: frisch@lorentzian.com (Mike Frisch) Message-Id: <9512061424.AA20136@mjf> Subject: Re: CCL:G:G94: B3LYP energy and Charge To: chemistry@ccl.net Date: Wed, 6 Dec 1995 09:24:00 -0500 (EST) In-Reply-To: <199512061033.KAA27163@gaia.msicam.co.uk> from "" at Dec 6, 95 10:33:05 am X-Mailer: ELM [version 2.4 PL24] Content-Type: text Ross Nobes writes: > > Mike Frisch writes: > > > > > The answer is that both are right! The Gaussian definition of B3LYP > > > uses the VWN local correlation functional; most other programs use > > > what Gaussian terms VWN5. > > > > > > > No, B3LYP was defined to use VWN3. Using the same name for two different > > functionals is a disservice to everyone and makes reproducing other peoples > > results impossible. This used to be a major problem in the DFT area, and > > things are finally improving with regard to terminology. To take a name for > > something that is specified in the literature and use it for something > > different is a major step backwards. Published and in-press tests of B3LYP > > all use VWN3; an assumption that the same conclusions apply to a different > > functional just because it has the same name are not valid. > > > > Point taken. All that I was implying in my original answer was that there > are no 'numerical' problems here - both programs are giving correct results > within their own definitions of B3LYP. Most programs (such as Mulliken, > CADPAC, MOLPRO, Turbomole) use the VWN5 functional uniformly as the > local correlation part of functionals such as SVWN, B3P86 and B3LYP. It > is unfortunate that Gaussian is alone in using an alternative VWN local > correlation functional and (as Mike says) that the terminology is not > consistently defined. The issue is further confused by a bug in the > Gaussian 92/DFT open-shell VWN5 code which leads to small discrepancies > with the other programs even when extremely large quadrature grids are > used. This bug, long since fixed, is not relevent to the question of using terms consistently. BLYP, BP, etc. are consistent names for functionals. This is a big improvement over "LSDA" which can mean many different things -- not just VWN3 vs. VWN5 but Perdew 86, the local part of Perdew 91, and other local correlation functionals as well can be found referred to as LSDA in the literature. The confusion over LSDA should not be used to rationalize adding to the confusion with new functionals. Things improved more recently in that, for example, everyone means the same thing by BLYP or BP (=BPW91). B3LYP numbers were available in the literature for comparison and there really isn't any excuse for doing something else and claiming ignorance that the results are different. The comparisons that Ross mentions having made between codes for other functionals can be made by anyone implementing B3LYP, or made using literature results. Mike Frisch frisch@lorentzian.com From owner-chemistry@ccl.net Wed Dec 6 11:41:15 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA24038; Wed, 6 Dec 1995 11:26:39 -0500 Received: from uscmail.usc.es for qfsaulo@usc.es by bedrock.ccl.net (8.7.1/950822.1) id LAA04738; Wed, 6 Dec 1995 11:26:35 -0500 (EST) Received: by uscmail.usc.es (5.67b/1.34) id AA06591; Wed, 6 Dec 1995 17:26:56 +0100 Date: Wed, 6 Dec 1995 17:26:56 +0100 From: qfsaulo@usc.es (Saulo Vazquez Rodriguez) Message-Id: <199512061626.AA06591@uscmail.usc.es> To: chemistry@ccl.net Subject: RRKM Dear netters: I would want to get the UNIMOL program suite or any similar program to calculate unimolecular rate constants using the RRKM theory (preferably for SGI workstations). Any information about it is appreciate. Saulo A. Vazquez (qfsaulo@usc.es) From owner-chemistry@ccl.net Wed Dec 6 12:11:20 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA24571; Wed, 6 Dec 1995 12:03:10 -0500 Received: from euch4e.chem.emory.edu for qiang@euch4e.chem.emory.edu by bedrock.ccl.net (8.7.1/950822.1) id MAA05093; Wed, 6 Dec 1995 12:03:06 -0500 (EST) From: Received: by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA15099; Wed, 6 Dec 1995 12:03:05 -0500 Date: Wed, 6 Dec 1995 12:03:01 -0500 (EST) To: CCLink Subject: non-adiabatic, spin-orbital coupling.... Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, CCL members, I've got several basic questions about the Non-adiabatic coupling and spin-orbital coupling elements. 1. "selection rule" and Magnitude of the non-adiabatic coupling... In principle, non-adiabatic coupling elements are defined as the coupling elements of two adiabatic wave function through nuclear momentum operator. i.e. . If we forget about spin-orbital coupling, i.e. Fi diagonalize the spin-free Hamiltonian, then the "selection rule" of the coupling is fully determined by spatial symmetry. If we consider P as the generator of translation, then presumably if the direct product of F1 and the displaced F2 (say, along certain internal coordinate) has total symmetric component, then the non-adiabatic coupling is non-zero.( Am I right? ). But how do I get the feeling of the magnitude of it? Can I estimate where is the coupling-elements gonna be large from the electronic structure before I do the calculation? I guess some people will say, it's gonna be large where we have avoided crossing. Actually this brings up my another question...=> 2. Avoider vs "perfect" (actually) crossing... Again, in principle, the non-crossing rule only holds for diatomic systems where one has only one-D. The number of conditions that the system has to satisfy to acheive a true degeneracy really depends on the behavior of ur system under time revesal. If one doesn't care about spin-orbital coupling, then usually the number of condition is 2 (state of same symmetry). Obviously, in poly-atomic systems, the degree-of-freedom is much larger than 2, namely, one can have actual crossing in polyatomic case, even between states of same symmetry. Yet, they don't have to, which gives avoided crossing. So, after my endless babbling, my question is, in the avoided case, the non-adiabtic coupling can be thought to be related to the splitting between the two states, which equals to 2 times of the diabatic coupling between them (am i right?). What about in the actual crossing case? 3. Rate expression... My last question of the day is related to the rate expression of radiationless transitions. I've read in many places, where they claim that non-adiabatic coupling causes internal conversion, while spin-orbital causes intersystem crossing. Of course, this make sense. Next what we(they) do is, using Fermi's Golden rule to express the transition rate. Obviously, this is the first-order approximation. Let's look from another way. To solve spin-forbidden transitions, in principle one can go through two ways to solve the Schrodiger's Eq. The first one would be using wavefunctions of spin-free Hamiltonian, and treat spin-orbital as a perturbation. In this case, the non-adiabatic coupling is obviously zero. ( I mean coupling between adiabatic wf. of spin-free H). Another way would be, as in many ICN, CH3I studies, solve wave function of a Hamiltonian including spin-orbital coupling. In this case, I guess it's the non-adiabatic coupling between the two states including spin-orbital effects that causes the transition. Or, in the dynamic calculations, one can diabatrize the potential (wf.) such that the off-diagonal elements determines the transition rate. So, which is a better, more rigorous approach???? Sorry for such a long message. Thanks VERY MUCH for ur attention... Please send message directly to: qiang@euch4e.chem.emory.edu I'll summerize. Have a nice day, to all of u!!! ______________________________________________________________ Qiang Cui Dept. of Chem. Emory Univ. 508 Webster Dr. Apt.#2 Atlanta, GA 30322. Decatur, GA 30033. (404)-727-2381 (404)-636-6149 http://tswww.cc.emory.edu/~qcui ______________________________________________________________ From owner-chemistry@ccl.net Wed Dec 6 14:56:18 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id OAA27092; Wed, 6 Dec 1995 14:45:23 -0500 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by bedrock.ccl.net (8.7.1/950822.1) id OAA06762; Wed, 6 Dec 1995 14:45:10 -0500 (EST) Received: by cbdcom.apgea.army.mil id aa02800; 6 Dec 95 14:42 EST Date: Wed, 6 Dec 95 14:24:40 EST From: George R Famini To: chemistry@ccl.net Subject: COMP Program for New Orleans Organization: International Programs Office Priority: Normal Message-ID: <9512061424.aa00207@cbdcom.apgea.army.mil> Enclosed is the first draft of the final program for the Division of Computers in Chemistry for the New Orleans American Chemical Society meeting (end of March). The COMP program consists of 168 papers running from Sunday morning to Thursday afternoon, with double sessions the entire week and triple sessions Sunday and Monday. The final program will appear in C&E News in early to mid February. The enclosed version has not been "prettied up". It is replete with typos and glitches by the program program I use. I apologize for the former, complain to ACS on the latter... George Famini COMP Program Chair Division of Computers In Chemistry G. R. Famini, Program ChairpersonC. J. Cramer, Chairperson COSPONSORED SYMPOSIA:CINF: Neural Networks OTHER SYMPOSIA OF INTEREST: New Perspectives in Envionmental Chemistry ANAL Teaching Chemistry on the Web CHED AI Based Techniques for End Users CINF Computer Modelng of Polymerization Catalysts PMSE SOCIAL EVENTS: Social Hour Tues 700PM SUNDAYMORNING Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalOrganizer, Presiding&rital 9:00--1.Assessment of Structure Based Design. I. D. Kuntz 9:45--2.Moleculr and Brownian dynamics of proteins. J. A. McCammon 10:30--3.Designing nonpeptidal fibronogen receptor antagonists: theory in collaboration with experiment. A. M. Naylor-Olsen, M. E. Duggan, M. S. Egbertson, R. J. Gould, G. D. Hartman 11:15--4.Quantitative Structure activity relationships of acetlcholinesterase inhibitores ofr teh treatment of memory deficits n Alzheimer's disease: A comparative molecular field analysis (CoMFA) study. W. J. Welsh, W. Tong, E. R. Collantes, Y. Chen Section B MonteCarlo Methods in Chemistry B. L. Hammond, &litalOrganizer, Presiding&rital 8:50--IntroductoryRemarks 9:00--5.Monte Carlo methods for prediction of phase transitions in fluids. A. Panagiotopoulos 9:30--6.Monte Carlo quantum mechanical calculations of molecular thermodynamic functions. D. G. Truhlar, R. Q. Topper, J. Srinivasan, S. L. Mielke 10:00--7.A smart Monte Carlo technique for free energy simulations. Direct calculations of conformational free energies. H. Senderowitz, W. C. Still 10:30--8.Using Monte Carlo techniques to explore the space of constitutional isomers. J-L. M. Faulon 11:00--9.A method for free energy calculations using iterative techniques. S. M. Kumar, P. W. Payne, M. Vasquez 11:30--10.Complete search of conformational space for met-enkephalin with the multicanonical method. F. Eisenmenger, U. H. E. Hansmann SUNDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 1:30--11.The design and synthesis of non peptide peptidomimetic inhibitors of the HIV 1 protease. Evidence for improved transport. A. B. Smits 2:15--12.RAS farnesyltransferase inhibitors as a new class of antitumor agents: A chemical approach to controlling cell signaling. Y. Qian, A. Vogt, S. M. Sebti, A. D. Hamilton 3:00--13.Distorted peptides in bioactive structures. M. Goodman 3:45--14.The caveat vector approach for structure based disign and combinatorial chemistry. P. A. Bartlett, G. Lauri 4:30--15.Enlightened screening: a marriage of computer aided design with combinatorial libraries. M. Kahn Section B MonteCarlo Methods in Chemistry W. A. Lester, &litalPresiding&rital 1:30--IntroductoryRemarks 1:40--16.Recent Progress on QUantum Monte Carlo for Atoms and Molecules. W. A. Lester, R. N. Barnett, C. Greef, B. L. Hammond 2:10--17.QMC Calculation on some positron compounds. N. Jiang, D. M. Schrader 2:40--18.Quantum Monte Carlo Calculations for heavy elements. H-J. Flad, M. Dolg, A. Shulka 3:10--19.Recent Progress in QMC and VMC treatment of molecules. D. Bressanini, J. Reynolds 3:40--20.VQMC Studies of transition metal atoms. D. Young, J. F. Harrison 4:10--21.Quantum Monte Carlo for electronic structure of clusters and solids. L. Mitas, J. C. Grossman 4:40--22.QUantum Monte Carlo evaluation of chemical reaction rate coefficients. A. C. Gentile, D. A. Evensky, J. Chang, U. Schnupf, N. J. Brown, J. L. Durant, M. L. Koszykowski Section C Physical/ChemicalProperty Prediction L. A. Carreira, &litalOrganizer, Presiding&rital 1:30--IntroductoryRemarks 1:35--23.Modeling Solute-Solvent interactions: an overview. C. J. Cramer, D. G. Truhlar 2:20--24.Using Molecular Orbital based parameters to predict properties. G. R. Famini, A. H. Lowrey, L. Y. Wilson 3:05--Break 3:20--25.Investigation of solute/solvent characteristics that determine solubilities. P. Politzer, J. S. Murray 4:05--26.Direct ab initio methods for predicting gas phase chemical reaction rates. T. N. Truong MONDAYMORNING Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 8:30--27.Matrix metallopreateases as drub discovery targets: Insights from a structure based approach. M. F. Browner 9:15--28.Computational tools in structure based drug design. J. J. Wendoloski 10:00--29.Fitting inhibitores into the active site of a metalloprotease. Z. R. Wasserman 10:45--30.Computer asisted search for novel calcineurin inhibitors. A. Tempczyk, C. Kissinger, H. Parge, V. J. Kalish, E. Villafranca 11:30--31.A CoMFA Analysis of FXa inhibitors and subsequent comparison with protein structure for selectivity issues. R. J. Vaz, L. McLean, J. T. Pelton Section B MonteCarlo Methods in Chemistry D. M. Ferguson, &litalPresiding&rital 8:45--32.Application of simulated annealing - optimal histogram methods to the protein folding problem. D. M. Ferguson, D. G. Garret 9:15--33.Monte Carlomethods and protein folding. H. A. Scheraga 9:45--34.A method for the prediction of surface loops/turns and transglobular connections in small proteins. A. Kolinski, J. Skolnick, A. Godzik 10:15--35.Biased probability Monte Carlo as a powerful global energy optimization method for miomolecular structure prediction. R. A. Abagyan, M. M. Totrov 10:45--36.Configurational bias Monte Carlo algorithms for bioactive molecules. J. S. Bader, C. Liang, M. W. Deem 11:15--37.Simulation of peptides and proteins - the multicanonical approach. U. H. E. Hansmann, Y. Okamoto Section C Physical/ChemicalProperty Prediction G. R. Famini, &litalPresiding&rital 9:00--IntroductoryRemarks 9:05--38.The role of hydrogen bonding in solute/solvent interactions. R. W. Taft 9:50--39.SPARC solvation models for ions: estimation of pKa in the gas phase and non-aqueous solvents. S. H. Hilal, L. A. Carreira, S. W. Karickhoff 10:35--40.Studies of solution properties of organic compounds by quantitative structuer property relationships. P. C. Jurs, J. M. Sutter, H. L. Engelhardt 11:20--41.Deriving QSPR and QSAR from new autocorrelation descriptors. D. Domine, J. Devillers 11:50--Break MONDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 1:30--42.Degermining Receptor bound conformations of insect neuropeptides. V. A. Robets, R. J. Nachman 2:15--43.A systematic protocol for studying protein ligan interactions. J. Given, M. K. Gilson 3:00--44.CLEW: Use of a genetic algorithm to determine rules that simplify complex pharmacological data. A. L. Parrill, D. P. Dolata 3:45--45.Directed Diversity@: an operating system for combinatorial chemistry. D. K. Agrafiotis, E. P. Jaeger 4:30--46.Finding a needle in a haystack: Using topological similarity to identify biologically active leads. R. Druker, L. B. Pfahler, C. H. Reynolds Section B ExperimentalMethods for CHemical Models K. Rappaport, &litalPresiding&rital 2:00--IntroductoryRemarks 2:10--47.Resin Vehicle Characterization through statistically designed experiments. M. Altekar, A. N. Sacrlatti 2:45--48.Synthesis of starch acetate: statistically designed experiments to optimize the reaction conditions. B. I. Feuer, S. Lepeniotis 3:20--Break 3:35--49.Development of experimental designs for organic synthetic reactions. W. F. Stansbury 4:10--50.Combining expeimental design and nueral networks: an empirical chemcial process modeling program. A. J. Owens, M. T. Mocella Section C Physical/ChemicalProperty Prediction L. A. Carreira, &litalPresiding&rital 1:30--51.A general model of solute solvent interactions. R. S. Pearlman, K. M. Smith, J. L. Escobar, R. Balducci, F. Deanda 2:15--52.SAR prediction of Henry's law constant. J. C. Dearden 2:45--Break 3:00--53.Group contribution method for the calculation of solubility properties of molecules. G. Klopman 3:45--54.Origins of medium induced fluorine chemical shifts. E. Y. Lau, J. T. Gerig 4:15--55.A computational model to predict two photon absorption resonances. G. P. Das, A. T. Yeates, D. S. Dudis MONDAYEVENING Sci-Mix G. R. Famini, &litalOrganizer, Presiding&rital 8:00--11:00 56.-- Molecular electronic properties may predict antimalarial activity. A. K. Battacharjee, J. M. Karle 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R. Pachter 60.-- Using SAR and QSAR to model the activity and structure of the quinolone/DNA complex. B. Liorente, F. Leclerc 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test) from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D. Domine 62.-- The prediction of protein loop structure by conformational search. L. Shen, J. Novotny, M. Sippl, R. E. Bruccoleri 63.-- Ab initio calculation of vibtrational circular dichroism spectra using density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens 64.-- A united-residue potential for protein-structure simulations by analysis of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R. Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga 65.-- Monte Carlo simulated annealing approach to regional protein folding and conformation. L. Carlacci, S. W. Englander 66.-- Semi-empirical non-linear optical properties: methods and applications. C. C. Clause 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W. Tong, E. R. Collantes 68.-- Quantitative structure retention relationships for polycyclic aromatic hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes, W. J. Welsh, W. Tong TUESDAYMORNING Section A Computersin Chemistry Award Symposium Honoring Norman L. Allinger K. Lipkowitz, &litalOrganizer, Presiding&rital 8:45--WelcomingRemarks- C. Cramer 8:50--IntroductoryRemarks 9:00--69.MMFF94: The Merck molecular force field. Bridging the gap from small organics to proteins. T. A. Halgren, R. B. Nachbar 9:45--70.On the application of molecular mechnaics and dynamics to biological systems: one of Lou Allinger's legacies. P. A. Kollman 10:30--71.Modeling carbohydrates. A. F. French 11:15--72.Computers in Chemistry Award Address: Recent Work in Molecular Mechanics. N. L. Allinger Section B ExperimentalMethods for Chemical Models K. Rappaport, &litalPresiding&rital 9:00--IntroductoryRemarks 9:10--73.Statistical Methods for monomer selection in chemical library design. C. M. Cribbs, A. Menius, D. Cummins, S. S. Young 9:45--74.Real time multivariate process monitoring. D. E. Stevens, K. Giese 10:20--Break 10:35--75.Hybridizing linear and nonlinear multivariate analyses for optimal test series design. D. Domine, J. Devillers 11:10--76.Statistical model of systematic errors: an assessment of the Ba-Cu and Cu-Y phase diagram. E. B. Rudnyi TUESDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery W. J. Welsh, &litalPresiding&rital 1:30--77.Application of a novel conformatonal bias Monte Carlo method to explore the bioactive conformations of the arginine-glycine-aspartate recognition sequence. X. L. C. Liang, J. S. Bader, M. W. Deem, G. Went 2:15--78.Useof an intercommunicating hybrid system for designing chemical with desired properties. J. Devillers, C. Putavy, D. Domine 3:00--79.Theoretical determination of the solvation free energies of the nucleic acid bases in water and chloroform. J. E. Eksterowicz, J. L. Miller, P. A. Kollman 3:45--80.Les is more: Improved conformational sampling in molecular dynamics. C. Simmerling, P. A. Kollman 4:30--81.A novel approach to docking flexible molecules - the flash and churn system. M. C. Pitman, I. Rigatousos, D. E. Platt Section B MolecularModeling Applications to Environmental Problems J. Rabinowitz, &litalOrganizer, Presiding&rital 1:30--IntroductoryRemarks 1:45--82.Prediction of the oxidative metabolites by cytochrome P450's with quantum mechanics and molecular dynamics simulations. G. H. Loew, Y-T. Chang 2:15--83.Homology modeling of cytochrome P450 2E1 enzyme. W. Zhang, A. Tropsha, C. L. Waller 2:45--84.Predictive models for cytochrome P450 mediated reactions: a comparison of expeiment with theory. J. P. Jones, H. Yin, K. R. Korzekwa 3:15--85.Realistic simulations of charged macromolecules. L. G. Pedersen 3:45--Break 4:00--86.Including Solvent Effects in quantum chemistry. M. C. Zerner 4:30--87.Hydrophobic and hydrogen bonding effects on Diels-Alder reactions in aqueous solution. T. R. Furlani, J. Gao 5:00--88.Solvent effects on structure and vibrational spectra of bioloecules in aqueous solution. E. V. Stefanovich, T. N. Truong Section C FrugalChemist's Software C. James, &litalPresiding&rital 1:30--89.Macromodel: The computational chemists molecular modeling tool. C. A. Parish, W. C. Still 2:00--90.Desktop modeling of metal containing drugs. Platinum antitumor agents and gadolinium MRI contrast agents. E. W. Moody, T. R. Cundari 2:30--91. MOIL-View: A program for visualization of structure of biomolecules. C. Simmerling, P. A. Kollman 3:00--92.Dynamic display of structure and stereochemistry in the organic chemistry course. S. W. Slayden 3:30--93.Ab initio quality atomic charges and group electronegativity on a PC. J. Mullay 4:00--94.Ab initio molecular orbital calculations and Visualizations on a PC. J. B. Forseman 4:30--95.Computational chemistry and the nationall HPCC software exchange. J. C. Pool 5:00--96.Kinetic simulations on a budget. S. L. Cooke TUESDAYEVENING Section A PosterSession: General Poster Session G. R. Famini, &litalOrganizer, Presiding&rital 7:00--10:00 97.-- The electrostatic interactions that determine the rate of pseudorotation torcess in oxyphosphorane intermediates: implications with respect to the roles of metal ions in the enzymatic cleavage of RNA. T. Uchimaru, M. Uebayasi, T. Hirose, S. Txuzuki, A. Yliniemela, K. Tanabe, K. Taira 98.-- UV Photoelectron and ab initio quantum mechanical characterization of nucleotides: the valence electronic structures of 5'-dAMP(-).Na(+) and pGpA.2Na(+).4H2o clusters. P. R. LeBreton, H. S. Kim, Q. Jiang 99.-- Ab Initio Studies of Troposhperic Sulfur Chemistry. C. Wilson 100.-- Development of a proton NMR shielding model for the face of a phenyl ring. N. H. Martin, N. W. Allen 101.-- Simulation of internal rotation potential energy curve for serine. K. Zhang, A. Chung-Phillips 56.-- Molecular electronic properties may predict antimalarial activity. A. K. Battacharjee, J. M. Karle 102.-- Modulating force constants of nanosprings. M. Jalaie, K. Lipkowitz 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller 103.-- Prediction of aromatic amine carcinogenicity: QSAR calculated lowest unoccupied molecular orbital energy of hypothetical nitrenium ion intermediate. R. Purdy 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R. Pachter 60.-- Using SAR and QSAR to model the activity and structure of the quinolone/DNA complex. B. Liorente, F. Leclerc 104.-- Single atom doping of clusters. L. S. Perkins 105.-- Ab initio studies of oximide. J. L. Meeks 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test) from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D. Domine 106.-- An ab initio study of the model thio-wittig reaction PH3CH2 + CH2S => PH3S + C2H5. S. M. Bachrach, L. M. Perriott 107.-- The heuristic potency of art networks for QSAR dat visualization and interpretation. D. Domine, J. Devillers, D. Wienke, L. Buydens 108.-- Application of evolutionary algortihms and a topological index based fitting function in the design of combinatorial chemical libraries. S. J. Cho, W. Zheng, A. Tropsha 109.-- Application of Cluster analysis and monte carlo methods in the design of combinatorial chemcial libraries. W. Zheng, S. J. Cho, A. Tropsha 62.-- The prediction of protein loop structure by conformational search. L. Shen, J. Novotny, M. Sippl, R. E. Bruccoleri 110.-- Molecular dynamics (MD) simulations of transmembrane a-helices in a lipid bilayer: tryptophan effect. L. Shen, D. Bassolino, T. R. Stouch 63.-- Ab initio calculation of vibtrational circular dichroism spectra using density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens 64.-- A united-residue potential for protein-structure simulations by analysis of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R. Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga 65.-- Monte Carlo simulated annealing approach to regional protein folding and conformation. L. Carlacci, S. W. Englander 66.-- Semi-empirical non-linear optical properties: methods and applications. C. C. Clause 111.-- Study of trichloromethyl radical proton abstraction reaction with ab initio and density functional theory methods. B. S. Jursic 112.-- Theoretical study of borane catalyzed azide anion addition to fluroinated acetonitriles. B. S. Jursic, Z. Zdravkovski 113.-- Estimation of five membered and benzo fused five membered rings by hybrid DFT computed magnetic properties. B. S. Jursic 114.-- AM1 study of benzo[c]furan as a dienophile for Diels-Alders reactions. B. S. Jursic 115.-- Density functional theory study of ethylene and acetylene addition to oxazole protonated oxazole. B. S. Jursic 116.-- Density functional study of N-methylpyrrole transformation into N-methylisoindole through cycloaddition-extruson reactions. B. S. Jursic 117.-- Theoretical study of thieno[3,4-d]thiepin and furo[2,4-d]thiepin as dienes in the Diels-Alder reaction. B. S. Jursic 118.-- Average deviation from ideal bond order as a measure for aromaticity. AM1 computed aromatic properties of five membered C4H4X ring systems. B. S. Jursic 119.-- Computation of bond dissociation energies of methyl substituted radicals with density functioal theory methods. B. S. Jursic, J. W. Timberlake, P. S. Engel 120.-- Monte Carlo studies of the ice binding mechanism of the winter-flounder antifreeze proteing (AFP). W. J. Welsh, &lboldW. Tong, R. A. Duta, M. Fagan 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W. Tong, E. R. Collantes 68.-- Quantitative structure retention relationships for polycyclic aromatic hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes, W. J. Welsh, W. Tong WEDNESDAYMORNING Section A Semi-EmpiricalMethods: Is There a Future? A. Holder, &litalOrganizer, Presiding&rital 8:30--IntroductoryRemarks 8:35--121. A future for semi-empirical MO? Heck YES! R. S. Pearlman, K. M. Smith 9:05--122. Using semi-empirical molecular orbital methods in linear free energy relationships. G. R. Famini, L. Y. Wilson 9:35--123. Semi-empirical MO methods: the middle ground in molecular modeling. C. H. Reynolds 10:05--124. Simulations of substrate-enzyme reactions using AM1 reaction coordinate calculations. Y. Lin, G. Duncan, R. King, W. J. Welsh 10:35--Break 10:45--125. The role of semiempirical molecular orbital methods within Dupont. K. D. Dobbs 11:15--126. Quantum Mechanical calculations of partial charges in solution, free energies of solvation, and partition coefficients. D. J. Giesen, C. C. Chambers, Z. Gu, G. D. Hawkins, C. J. Cramer, &lboldD. G. Truhlar 11:45--127. On the rhodanines. D. B. Boyd, R. J. Loncharich, J. S. Nissen Section B MolecularModeling Applications to Environmental Problems W. C. Herndon, &litalPresiding&rital 8:30--128. Molecular surface properties as a tool for investigating and predicting molecular interactions. P. Politzer, J. S. Murray 9:00--129. Ab initio calculation of stabilities and infrared spectra of molecules and ions. D. H. Aue 9:30--130. The effect of crowding in the Bay/Fjord region on the structure and reactivities of diol-epoxides of polycyclic aromatic hydrocarbons. J. Rabinowitz, S. B. Little, L. L. Lewis-Bevan 10:00--131. Computing structures of DNA damaged by environmental polycyclic aromatic carcinogens. B. E. Hingerty, S. Boyde 10:30--Break 10:45--132. Catalytic DNA: theory and computations. G. R. Pack, G. Lamm 11:15--133. Ab initio quantum mechanical and UV photoelectron evaluation of nucleotide ionization potentials in water, counterion enviroments: pi polarization effecs on DNA alkylation by carcinogenic methylating agents. P. R. LeBreton 11:45--134. Energy surfaces on the ethenyl radical. M. Krauss WEDNESDAYAFTERNOON Section A Semi-EmpiricalMethods: Is There a Future? A. Holder, &litalPresiding&rital 1:30--IntroductoryRemarks 1:35--135. Calculating the electronic spectra of large molecular systems. M. C. Zerner 2:05--136. NDDO semi-empirical approximation coupled with Green's function technique. D. Danovich 2:35--137. Semi-empirical molecular orbital theory in carcinogenesis. G. P. Ford 3:05--Break 3:20--138. Solvation effects on organic structure and reactivity - semi-empirical calculations with the SMx solvation models. S. E. Barrows, C. C. Chambers, D. J. Giesen, C. J. Cramer, D. G. Truhlar 3:50--139. The future of molecular modeling: competitive with experiment? D. S. Dudis, A. T. Yeates 4:20--140. Semi-empirical calculation of the electronic structure of proteins. J. J. P. Stewart Section B MolecularModeling Applications to Environmental Problems G. R. Pack, &litalPresiding&rital 1:30--141. Structures and enthalpies of fluorohydrocarbons. W. C. Herndon 2:00--142. Modeling the cytochrome P450 mediated metabolism of chlorinated volatile organic compounds. C. L. Waller, M. V. Evans, J. D. McKinney 2:30--143. Computationally identified reactive intermediates of S-(2,2-dihalo-1,1-difluoroethyl)-L-cysteine conjugates. J-Y. Shim, A. M. Richard 3:00--144. A model for predicting estrogenic activity. R. Purdy 3:30--Break 3:45--145. Ab initio model of slicylate adsorbed onto AL2O3 and illite clay. J. D. Kubicki, M. J. Itoh, S. E. Apitz 4:15--146. Modeling biodegradation from multivariate statsitical tools. J. Devillers 4:45--147. A knowledge rule based expert system for assessing carcinogenic potential of chemcials. Y-T. Woo, D. Y. Lai, J. C. Arcos, M. F. Argus THURSDAYMORNING Section A Semi-EmpiricalMethods: Is There a Future? A. J. Holder, &litalPresiding&rital 8:30--IntroductoryRemarks 8:35--148. Use of semi-empirical methods to predict the pKa's of phenols and anilines: structures, statistics and solvation. Y. C. Martin, J. Wu, J. F. Curley, K. H. Kim 9:05--149. Semi-empirical calculations of O-H N-H and C-H hydrogen bonding interactions. A comparison with high quality ab initio calculations. J. J. Dannenberg 9:35--150. Theory and experiment in the study of intramolecular O-H''''Pi hydrogen bonding. E. F. Healy, J. D. Lewis 10:05--151. Visualization techniques for locating transition states using semiempirical methods. G. D. Purvis III 10:35--Break 10:50--152. Recent numerical improvements in semi-empirical methods. D. A. Liotard 11:20--153. Use of semi-emipirical quantum chemical molecualr descriptors in QSAR/QSPR. M. Karelson 11:50--154. The use of semi-empirical QM methods in expert systems. G. Klopman Section B GeneralOral G. R. Famini, &litalOrganizer&rital D. Cronce, &litalPresiding&rital 9:00--155. Studies on the P-N bond. W. E. White 9:30--156. Variable Selection of topological indices for QSAR using genetic algorithms. S. J. Cho, W. Andrews, A. Tropsha 10:00--157. A theoretical of CO and NO interaction with Cu sites in ZSM-5: Electronic structure and vibrational spectra. R. Ramprasad, K. C. Haas, W. F. Schneider, J. B. Adams 10:30--158. The estimation/prediction of some properties of explosive's stability with the QSPR approach. S. Peshkova, M. Kumskov THURSDAYAFTERNOON Section A Semi-EmpiricalMethods: Is There a Future? A. J. Holder, &litalPresiding&rital 2:00--IntroductoryRemarks 2:15--159. Computational enzymology: chemically accurate models for molecular recognition and catalysis. P. A. Bash 2:35--160. Electron correlation in small clusters: full CI for model hamiltonians. A. E. Roos, J. A. Pople, M. A. Ratner 2:55--161. The applicability of semi-empirical methods towards the calculations of non-linear optical properties. W. A. Parkinson 3:15--162. Semi-empirical study of small water clusters: low energy fused cubic structures for (H2O)n, n=8,12,16. P. L. M. Plummer 3:35--Break 3:50--163. AM1 studies of the reaction mechnaism for alkyl transfer from boron to zinc. D. A. Smith, C. W. Ulmer, S. Darling 4:10--164. The ab initio basis of pi electron theory: highly accurate pi hamiltonians for protonated schiff bases. C. H. Martin 4:30--165. Semi-empirical vs. density functional or ab initio QM/MM methods. P. Lyne, M. Karplus Section B GeneralOral W. E. White, &litalPresiding&rital 2:00--166. Small Angle XRay scattering from oriented single particle systems. B. P. Grady, B. C. McAlister 2:30--167. Ammonium ion interactions in receptor modeling. P-O. Norrby, T. Liljefors 3:00--168. About the aromaticity of dehydro[8]annulenes. A theoretical study. R. Salcedo, L. E. Sansores From usdcc2p5@ibmmail.com Wed Dec 6 16:41:20 1995 Received: from ibmmail.COM for usdcc2p5@ibmmail.com by www.ccl.net (8.6.10/950822.1) id QAA29031; Wed, 6 Dec 1995 16:26:21 -0500 From: Message-Id: <199512062126.QAA29031@www.ccl.net> Received: from ibmmail by ibmmail.COM (IBM VM SMTP V2R3) with BSMTP id 7565; Wed, 06 Dec 95 15:44:55 EST Date: Wed, 06 Dec 1995 15:44:59 EST To: chemistry@www.ccl.net X-Sender-Info: J.Pat Cannady VOICE (517)496-6471 Intermediates Expertise Center FAX (517)496-6243 Central Research and Development Mail No. 128 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Subject: Reduced coordinates to regular coordinates Dear colleagues, If I have crystallographic coordinates for a molecule (reduced coordinates) and I want regular cartesian coordinates, can you recommend a conversion program that handles this? *************************************************************** J. Pat Cannady, Ph.D Dow Corning Corp., Midland, MI 48686-0995 usdcc2p5@ibmmail.com From chpajt@bath.ac.uk Wed Dec 6 18:26:21 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/950822.1) id SAA01001; Wed, 6 Dec 1995 18:23:36 -0500 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Wed, 6 Dec 1995 23:23:11 +0000 Date: Wed, 6 Dec 1995 23:22:52 +0000 (GMT) From: A J Turner To: chemistry@www.ccl.net cc: I H Williams Subject: Unit interconversion Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Could anyone come up with reasonable accuracy (at least 6 significant figures) for Hartrees to Joules Calories to Joules Bohr to Angstrom Non of my texts even have the definition of a Hartree. Thanks in advance Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From nathan@IRIS.mel.dbe.CSIRO.AU Wed Dec 6 19:26:23 1995 Received: from IRIS.mel.dbe.CSIRO.AU for nathan@IRIS.mel.dbe.CSIRO.AU by www.ccl.net (8.6.10/950822.1) id TAA01660; Wed, 6 Dec 1995 19:18:11 -0500 Received: by IRIS.mel.dbe.CSIRO.AU (950221.405.SGI.8.6.10/920502.SGI) id LAA27921; Thu, 7 Dec 1995 11:14:38 +1000 From: nathan@IRIS.mel.dbe.CSIRO.AU (Nathan Hall) Message-Id: <199512070114.LAA27921@IRIS.mel.dbe.CSIRO.AU> Subject: Re: CCL:Unit interconversion To: chpajt@bath.ac.uk (A J Turner) Date: Thu, 7 Dec 95 11:14:38 EST Cc: CHEMISTRY@www.ccl.net In-Reply-To: ; from "A J Turner" at Dec 6, 95 11:22 pm X-Mailer: ELM [version 2.3 PL11] > Could anyone come up with reasonable accuracy (at least 6 significant > figures) for > > Hartrees to Joules > Calories to Joules > Bohr to Angstrom > > Non of my texts even have the definition of a Hartree. > > Thanks in advance > > Alex > > > +--------------------------------------------------+ > |Alternate E-mail A.J.Turner@Bath.ac.uk | > |www home @ http://www.bath.ac.uk/~chpajt/home.html| > +--------------------------------------------------+ > > Here are the values streight from the Gaussian94 manual 1 Hartree = 4.3597482 E-18 Joules 1 Calorie = 4.184 Joules 1 Bohr = 0.529177249 Angstrom regards, Nathan ----------------------------------------------------------------------- Nathan Hall PhD Student /\ B Biomolecular Research Institute /__\ 343 Royal Pde, Parkville Vic 3052 R AUSTRALIA /\ /\ /__\ /__\ I Phone: +61-3-342-4300 Fax: +61-3-342-4301 E-mail: nathan@mel.dbe.csiro.au -----------------------------------------------------------------------