From lim@rani.chem.yale.edu Thu Sep 9 20:17:36 1993 From: Dongchul Lim Message-Id: <9309100417.AA02199@rani.chem.yale.edu> Subject: C data structure for protein To: chemistry@ccl.net (Computational Chemistry) Date: Fri, 10 Sep 93 0:17:36 EDT For C/C++ programmers, I'm looking for a data structure for protein for general use. It had better not impose any limitation. E.g., linked lists are preferred over array. Any help? -DCL, DeptOfChem,YaleUniv,NewHaven,CT06511 From heiner@geeni.bio.vtt.fi Fri Sep 10 09:38:22 1993 Date: Fri, 10 Sep 93 09:38:22 GMT From: heiner@bio.vtt.fi Message-Id: <9309100938.AA07442@geeni.bio.vtt.fi> To: chemistry@ccl.net Subject: Global minimum, free energy In response to an inquiry be K. Macdonald, P.B. Medawar wote > One point is that "free energy" (so they tell me) is determined > statistically by simulation, and takes account of entropy--which, > for example, is greatly increased in a local minimum that is > "narrow" in conformational space and therefore hard to reach > in practice.. > It also seems to me that seeking the global minimum is a good bet, > but not a certain one. There may be many minima with practically > the same energies but radically different conformations. ...... Thes statement seems sncorrectatement seems wrong, the 2nd oke, to me. Example: Consider a 1-D gaussian distribution of states. The entropy of this distribution is given by / S = -k | p ln(p) = -k { ln(h/sqrt(pi)) - 1/2}, / where h is the inverse of the variance of the distribution, (1/sqrt(sigma)) Now consider two distributions, one narrow (h1), one wide (h2). The entropy difference between the two is S1 - S2 = -kln(h1/h2) ==> S2 > S1. As the system strives for minimum free energy (or maximum entropy with the constraint of minimum energy), the wide distribution is the most stable one. Applying this to the case of protein folding, I would say that the global energy minimum conformation (MEC) is most the likely conformation of the protein, but when a nearby (local) MEC has a much wider distribution than the global one, the protein will adapt the 2nd conformation most of the time, being in the global MEC only part of the time. This will depend on the free energy differences between the two conformations. Hence there is no such thing as a SINGLE minimum free energy conformation, further, the AVERAGE of the DISTRIBUTION of low-energy conformations will determine the observed structure. The problem with current simulation techniques (MD, MC) is that the full distribution is hard to cover, partly due to long relaxation times of the system. This may yield the differences between experiment and theory. Whether one is able to simulate protein folding, depends on the force field used, R. MacDonald adds. However, taking into account electrostatics/vdWaals and hydrophobicity/exposed surface areas as a potential seems a bit overdone to me, as the latter contributions are phenomenological, the first two more elementary (but also with their errors, of course). I would say that, when the all interactions are included AT THE SAME LEVEL OF REFINEMENT, one should obtain the folded protein in the long run. Mixing contributions (To me, a thing like the hydrophobic potential does not exist; It is merely the effect of all explicit water molecules) seems not the right approach. In the end, we may end up simulating the protein folding ab initio, but covering all relevant states is the problem. Hope I made some sensible contribution Andrepeter Heiner (Physicist/Simulationist (?)) ----------------------------------------------------------------------------- | A.P. Heiner, Ph.D. | Phone : +358-0-456 5105 | | VTT/Biotechnical Laboratory | Telefax : +358-0-455 2028 | | P.O. Box 202 (Tietotie 2) | E-mail : heiner@bio.vtt.fi | | FIN-02151 Espoo | | | FINLAND | | ----------------------------------------------------------------------------- From heiner@geeni.bio.vtt.fi Fri Sep 10 10:37:03 1993 Date: Fri, 10 Sep 93 10:37:03 GMT From: heiner@bio.vtt.fi Message-Id: <9309101037.AA07787@geeni.bio.vtt.fi> To: chemistry@ccl.net Subject: Charmm/Gromos Hi Netters, I'm looking for a file containing the building blocks/interaction function parameters of the Charmm-force field in a Gromos-format (rt37c.dat, ifp37c.dat). Does someone know an anonymous ftp/yet unknown person where I could get this info? Thanks, Andrepeter Heiner. ----------------------------------------------------------------------------- | A.P. Heiner, Ph.D. | Phone : +358-0-456 5105 | | VTT/Biotechnical Laboratory | Telefax : +358-0-455 2028 | | P.O. Box 202 (Tietotie 2) | E-mail : heiner@bio.vtt.fi | | FIN-02151 Espoo | | | FINLAND | | ----------------------------------------------------------------------------- From Jonathan.Connor@mailhost.manchester-computing-centre.ac.uk Fri Sep 10 06:14:21 1993 Message-Id: <199309101010.AA15558@oscsunb.ccl.net> Subject: Chemical Information meeting To: chemistry Date: Fri, 10 Sep 93 11:09:31 BST From: Jonathan Connor Forwarded message: X-Version: Mailbase (TM) Enhanced List Manager Version 2.3 Date: Fri, 10 Sep 93 09:57:25 BST Message-Id: <10589.9309100857@dir.mcc.ac.uk> To: chest-embase@mailbase.ac.uk From: awhit@dir.mcc.ac.uk X-List: chest-embase@uk.ac.mailbase Reply-To: awhit@dir.mcc.ac.uk Sender: chest-embase-request@mailbase.ac.uk Precedence: list UNIVERSITY OF MANCHESTER UMIST MANCHESTER COMPUTING CENTRE *********************************************** * INTERNATIONAL CONFERENCE * * * * for * * * * CHEMICAL INFORMATION USERS * * * * * * PRESENT SITUATION AND FUTURE DEVELOPMENTS * *********************************************** Tuesday 30 November Wednesday 1 December 1993 MANCHESTER, UK The purpose of the Conference is to address the needs of users of chemical information from both the academic and industrial sectors. It will provide an opportunity for users to meet with other users, researchers and information providers in order to exchange views and to discuss problems, with the aim of influencing future provision of chemical information. The Conference which is to be chaired by Dr Diana M Leitch (University of Manchester) comprises of five sessions. PROGRAMME OUTLINE Session 1 - Needs of the Chemist: Key Requirements and Expectations from Database Suppliers; Overview of Current Chemical Information Systems; Problem Areas. Session 2 - New Developments: SuperJANET; Daresbury-Enhanced Service; Beilstein-The Future; Demonstrations. Session 3 - Meeting the Needs: Chemical Abstracts Service and STN International; Royal Society of Chemistry; Chapman & Hall Ltd; Derwent Publications Ltd; MDL Information Systems Inc; Chemical Design Ltd; BIDS & CHEST. Session 4 - Ongoing Projects and Research: Overview; Document Delivery; The Learning Process. Session 5 - The Way Forward: Interactive Discussion led by a Panel of Speakers KEY SPEAKERS Speakers who have already agreed to contribute are: Professor Sir Geoffrey Allen, F.Eng FRS (Kobe Steel Ltd); Dr A Armstrong (University of Bath); Dr J Barnard (Barnard Chemical Information Ltd); Dr W T Hewitt (Manchester Computing Centre); Mr D Hounshell (MDL Information Systems Inc); Professor K R Jennings (University of Warwick); Dr M O Johnson (CHEST); Mr A Latham (Chemical Design Ltd); Professor A J Lawson (Beilstein Institute, Frankfurt-am- Main); Dr Jane Macintyre (Chapman & Hall Ltd); Dr R McMeeking (Darebury Laboratory, SERC); Ms H Schofield (UMIST); Dr J H Scrivens (ICI Chemicals and Polymers); Professor Janet M Thornton (University College, London); Dr W G Town (Derwent Publications Ltd); Dr Wendy A Warr (Wendy Warr & Associates) Dr A Whiting (UMIST); Dr E Zass (ETH Zurich). JOINT ORGANISERS Dr J M Bruce (Chemistry Department, University of Manchester), Dr Diana M Leitch (John Rylands University Library of Manchester), Dr A F Neville (John Rylands University Library of Manchester), Ms H Schofield (Joule Library, UMIST), Mr R J Stephenson (Manchester Computing Centre),Dr A Whiting (Chemistry Department, UMIST). Further details and application forms from Dr M P Coward (Conference Secretary) Chemistry Department, UMIST, PO Box 88, Manchester M60 1QD, UK Tel 061 200 4491, Fax 061 228 1250 Email M.P.Coward@umist.ac.uk If you are interested in receiving further details, please fill in and send the following: Surname . . . . . . . . . . . . . . . . . . . . . . . . . . First Name . . . . . . . . . . . . . . . . . . . . . . . . Company or Institution . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Post (Zip) Code . . . . . . . Telephone . . . . . . . . . . Telefax . . . . . . . . . . . Email . . . . . . . . . . . . . . . . . . . . . . . . . . . END OF MESSAGE -- Professor J.N.L. Connor, Phone(direct line): 061-275-4693 (national) Department of Chemistry, :+44-61-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 061-275-4686 or 4600 England. Fax: 061-275-4598 From AHOLDER@VAX1.UMKC.EDU Fri Sep 10 02:28:47 1993 Date: Fri, 10 Sep 1993 07:28:47 -0500 (CDT) From: Andy Holder Subject: PDB file format To: chemistry@ccl.net Message-Id: <01H2RX2MILFSCU0AF2@VAX1.UMKC.EDU> I need a source for the file format of PDB files. Is there a lit reference or soemthing? (Example of small molecule quantum chemist struggling with the "real" world!) Thanks, Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From stoutepf@chemsci1.es.dupont.com Fri Sep 10 04:12:19 1993 Message-Id: <9309101311.AA06314@chemsci1.es.dupont.com. chemsci1 chemsci1.es.dupont.com> Date: Fri, 10 Sep 1993 09:12:19 -0500 To: rlr@acsu.buffalo.edu (Raymond L. Roskwitakski) From: stoutepf@chemsci1.es.dupont.com (Pieter Stouten) Subject: Re: Measuring void On Thu, 9 Sep 1993 18:12:23, Raymond Roskwitakski wrote: >We have a hole (or void) in a protein which enters into the >active site. Would like to >determine its size quantatively, > Try out the all purpose modelling program WHAT IF that has an excellent cavity search module built in. One example where the cavity search worked beyond our expectations: we found a "hole" in the ras protein in the GTP state, which is exactly the right size for a tyrosine to move into, and we propose that that is exactly what happens upon hydrolysis of GTP to GDP. WHAT IF's author Gert Vriend can be reached at Vriend@EMBL-Heidelberg.DE. Hope this helps. Cheers, Pieter. Pieter Stouten, Senior Research Scientist || Computer Aided Drug Design Group || The Du Pont Merck Pharmaceutical Company || Adventures get spoiled P.O. Box 80353, Wilmington, DE 19880-0353 || by being reduced to data Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 2813 || Poul Anderson ARA/Fax: +1 (302) 695 4324 || E-mail: stoutepf@chemsci1.es.dupont.com || E-mail: stoutepf@lldmpc.dnet.dupont.com || From smb@smb.chem.niu.edu Fri Sep 10 03:07:58 1993 Date: Fri, 10 Sep 93 08:07:58 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9309101307.AA18719@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Problems with CASSCF in Gaussian? Dear Chem-netters, I recently perused Feller's report comparing a variety of computational codes and computers. One interesting point I noted is that Gaussian-90 and Gaussian-92 both gave the wrong CASSCF energy for ethylene using the 6-311++G** basis set. Also, without naming names, at the Chicago ACS meeting, a reliable source told me that the CASSCF routines in Gaussian are wrong. Without generating a major flame war, what is the general feeling concerning the CAS codes in Gaussian? My only experience with CAS was that the original makefile for G90 for SGI was incorrect - that the -static flag needed to be included for the CAS links. Post replies to the net to encourage discussions. Thanks. Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 smb@smb.chem.niu.edu From ravishan@tulip.wcc.wesleyan.edu Fri Sep 10 05:51:05 1993 Date: Fri, 10 Sep 1993 09:51:05 -0400 Message-Id: <9309101351.AA15438@tulip.wcc.wesleyan.edu> From: G. Ravishanker To: heiner@bio.vtt.fi Subject: Re: Charmm/Gromos We at Wesleyan are in the process of converting CHARMM, AMBER and OPLS parameters to be GROMOS-compatible in order to use it with our MD program, Wesdyn, which is derived from GROMOS. We are in the test phase and once we have the preprocessors to generate the binary molecular topology file for GROMOS fully tested, I will be more than happy to share it with you. It is not trivial because of various obvious complications going from one force-field to the other. If you need further information, I will be more than happy to provide it for you. Ravi **************************************************************************** * Ganesan Ravishanker Ph: (203) 344-8544 Ext. 3110 * * Coordinator of Scientific Computing, Fax:(203) 344-7960 * * Adjunct Associate Professor(Dept. of Chem.) * * Wesleyan University e-mail:ravishan@swan.wesleyan.edu * * Middletown, CT 06457. * **************************************************************************** From MEBC@tifrvax.tifr.res.in Fri Sep 10 12:16:24 1993 Date: Fri, 10 Sep 1993 20:23 IST From: MEBC@tifrvax.tifr.res.in Subject: First circular of 1994 ISMEBC conference (Goa, India) To: chemistry@ccl.net Message-Id: <01H2SO7UVAR4001DFG@tifrvax.tifr.res.in> INTERNATIONAL CONFERENCE ON MOLECULAR ELECTRONICS AND BIOCOMPUTING September 25-30, 1994 Goa, India FIRST CIRCULAR Under the Auspices of: Tata Institute of Fundamental Research, Bombay International Society for Molecular Electronics and Biocomputing Conference Chairman Prof. Girjesh Govil Correspondence Dr.~Ratna S. Phadke Scientific Secretary for ISMEBC'94 Tel : +91 (22) 215 2971 Chemical Physics Group FAX : +91 (22) 215 2110 Tata Institute of Fundamental Research e-mail : mebc@tifrvax.bitnet Homi Bhabha Road mebc@tifrvax.tifr.res.in Bombay 400 005 INDIA -------------------------end of first page------------------------- GENERAL INFORMATION Site The MEBC conference will be hosted by the Tata Institute of Fundamental Research, Bombay. It will be held at Hotel Majorda and Goa Penta, Goa, >from September 25 - 30, 1994. The hotel will be able to accommodate about 250 persons. Goa is an internationally known beach resort. It is a delight for swimmers, anglers, water sports buffs and sun bathers. Goa has a 110 km long beach (swim attire advised). The countryside of Goa has natural curiosities too. Unspoilt ecosystems, water falls from the western ghats, lakes, more than one hundred species of birds, wild life sanctuary are to name a few. Official Language The official Language of MEBC is English. There will be no simultaneous translation. Passports and Visas Foreign delegates should be in possession of valid passports or other valid travel documents and valid visas granted by the Indian Missions abroad. They must apply for conference visas to the Indian Mission abroad four months in advance. Official Conference agent Thomas Cook - India is the official agent to the ISMEBC'94 conference and will assist the delegates for all their requirements. Thomas Cook has network all over the world. Bombay is the nearest and convenient airport for foreign participants. Domestic airline services are available from Bombay to Goa. Delhi, is also connected to Goa by air. Train services are available from Bombay to Goa via Miraj (Miraj to Goa on Meter Gauge). Bus services are available from Bombay to Panaji, capital of Goa (17 hrs travelling time). Foreign Exchange and Banking Currency exchange booths are available at Bombay International Airport and at the two hotels where the conference will be held. Registration Information Registration fees Delegate $300 Student* $100 Accompanying person $100 * Students who are continuing their undergraduate or graduate program at the time of registration are eligible for the student fee. A similar concession may also be granted on request, for senior scientists coming from developing countries. To receive additional information, please complete and return the enclosed preregistration form by mail or e-mail to Dr.~Phadke. Please do not send the registration fee at this stage. After preregistration, we will advise you on the registration and other details. -------------------- end of second page ------------------------- Accommodation Information Accommodation will be available, in Goa in the two adjoining hotels, Majorda and Goa Penta, that have been reserved for Conference participants. All inclusive costs (airport pick up, all meals, conference materials and conference facilities for five nights): $175 double occupancy per person $250 single occupancy Delegates are expected to arrive on 25th September. The conference will start with an inaugural ceremony and an evening lecture. The conference will conclude on the 30th by noon. Financial Assistance A limited amount of grants will be made available to assist younger scientists and delegates from countries with currency restrictions. Individuals wishing to apply for such support should write to Dr.~Phadke outlining the nature of their financial situation. The deadline for receipt of such applications is 15 March 1994 . International Advisory Committee Prof.~M. Aizawa (Japan), Prof.~G. Bicz o (Hungary), Prof.~A. E. G. Cass (UK), Prof.~S. Chandrashekar (India), Prof.~M. Conrad (USA), Prof.~G. Govil (India), Prof.~E. Greenbaum (USA), Dr.~R. S. Phadke (India), scientific secretary, Prof.~N. G. Rambidi (Russia), Prof.~M. M. Sharma (India), Prof.~P. N. Tandon (India) National Organising Committee Prof.~V. Singh, Director, TIFR (Chairman), Prof.~G. Govil, Prof.~S. K. Joshi, Dr.~K. K. Kannan, Prof.~C. L. Khetrapal, Dr.~R. A. Mashelkar, Dr. R. S. Phadke, Dr.~P. Rama Rao, Prof.~Suresh Chandra Governing Council of MEBC Officers Prof.~Hans Kuhn ( Hon. President), Prof.~Michael Conrad (President), Prof.~Masuo Aizawa ( President Elect), Prof.~G e za Bicz o (Immediate Past President), Prof.~Robert Birge (Advisory Vice-President), Prof.~P e ter Rajczy (Secretary), Prof.~Ann E. Tate (Treasurer) Governing Board Prof.~Ludwig Brehmer, Prof.~Danilo De Rossi, Prof.~Felix T. Hong, Prof.~Pavel I. Lazrev, Prof.~Gen Matsumoto, Prof.~Robert W. Munn, Prof.~Stanislav Ne s p u rek, Dr.~Ratna S. Phadke, Prof.~Arend von Roggen, Prof.~Juliusz Sworakowski, Prof.~Yu Wei, Prof.~Joseph Zyss Scientific Programs This conference will provide a forum for the presentation and discussion of major new advances in the wide range of topics in the field of molecular electronics. There will be plenary lectures, invited talks, oral presentations and poster sessions. ----------------------------end of third page -------------------------- Plenary and Invited Talks The following scientists are expected to give plenary and invited talks: Aizawa (Japan), Aviram (USA), Barraud (France), Biczo (Hungary), Bozio (Italy)*, Brehmer (Germany), Cass (UK), Chandrashekar (India), Conrad (USA), Greenbaum (USA), Hameroff (USA), Hampp (Germany), Hong (USA), Hush (Australia), Jortner (Israil), Kahn (France), Kuhn (Switzerland), Lehn (France)*, Marcus(USA)*, Metzger (USA), Misra (India), Mohwald (Germany)*, Phadke (India), Potember (USA)*, Rajczy (Hungary), Rambidi (Russia), Rossi (Italy), Rustichelli (Italy), Sienicki (Poland)*, Szu (USA), Tandon (India), Tate (USA), Tien (USA), Wei (China), Wegner (Germany) *- confirmation awaited. Topics to be covered: The scientific session will be devoted to: - Biomimetic and supramolecular chemistry of molecularly designed ``intelligent", ``smart", and ``adaptive" materials, devices and systems. - Principles underlying self assembled or artificially engineered molecular aggregates and architectures: LB films, membranes, conducting polymers, etc. - Techniques for studies of electron transfer, molecular interactions, structure and dynamics: STM, AFM, spectroscopy, theoretical simulations, etc. - Theory and modeling of molecular sensors and molecular computing systems: Molecular recognition, molecular switching and molecular sensors. - Neural and neuromolecular systems: Present understanding of learning and memory, how to utilize it in future computer constructions ? - Materials, nanomanipulations and devices: Molecular, optomolecular and photonics, biomedical and industrial applications. Deadline for Abstract Submission: 15 March 1994 Social Activities There will be social programs organised for the accompanying persons. XVI IUBMB Congress XVI International Congress of Biochemistry and Molecular Biology will be held in New Delhi, India during 19-22 September 1994. For more details about this congress please contact: Dr.~N. Appaji Rao, Secretary General, 16th IUBMB Congress, Department of Biochemistry, Indian Institute of Science, Bangalore 560 012, India. Phone : +91-80-344411 extn 2310, FAX : +91-80-341683 ----------------end of fourth page-------------------------- Preregistration form (Last date for submission 30 November 1993) I wish to preregister for the 5 ISMEBC conference - Goa 1994. My contact address is as given below. Last Name : First Name : Male/Female : M/F Designation : Organization : Street address : Room No/Mail Code : City, State, Zip : Country : Telephone : Fax : Telex : e-mail : Whether presenting a paper : Yes/No If so, tentative title : Any accompanying persons : Please return to Dr.~Ratna S. Phadke Scientific Secretary for ISMEBC'94 Tel : +91 (22) 215 2971 Chemical Physics Group FAX : +91 (22) 215 2110 Tata Institute of Fundamental Research e-mail : mebc@tifrvax.bitnet Homi Bhabha Road mebc@tifrvax.tifr.res.in Bombay 400 005 INDIA From mercie@med.cornell.edu Fri Sep 10 09:13:44 1993 Date: Fri, 10 Sep 1993 13:13:44 -0400 (EDT) From: Gustavo Mercier Subject: Re: Experimental ion-neutral interaction energies To: uchjs@earth.oscs.montana.edu Message-Id: On Thu, 9 Sep 1993 uchjs@earth.oscs.montana.edu wrote: > > Hi netters, > > Question: Are there any computational chemists out there with an > interest in obtaining experimental, gas-phase interaction energies > between ions and neutrals for new systems such as peptides? Any > input would be appreciated. > > This kind of data is crucial for individuals applying advanced Quantum Mechanical Computations (i.e. GVB, MCSCF, DFT etc) to larger system. I am particularly interested in the interaction with Metalloporphyrins cations and H2O, but any simpler model system would also be of interest! gus mercier mercie@cumc.cornell.edu From tjlee@austin.wes.army.mil Fri Sep 10 04:56:12 1993 Date: Fri, 10 Sep 93 11:56:12 -0700 From: tjlee@austin.wes.army.mil (Theresa Joyce Lee) Message-Id: <9309101856.AA04961@austin> To: CHEMISTRY@ccl.net Subject: SGI comp-chem /sci-vis software Dear Netters, I have recently been tasked to research and requisition computational chemistry and scientific visualization packages for the SGI. Our mainframes are Cray Y-MP and C90 supercomputers. Computational chemistry packages currently hosted on these computer, or which we are currently requisitioning, include: ACES II, AMBER, AMPAC, CADPAC, CHARMm, DGAUSS, GAUSSIAN 92, MOPAC ... I am interested in pretty much all computational chemistry and scientific visualization programs which will run on SGIs, but especially programs likely to be used by chemists running the above mentioned programs. Please let me know what programs you use on the SGI, or would suggest for use. I will summarize for the net. Thanks a million, T. J. Lee tjlee@austin.wes.army.mil From d3e102@ames.pnl.gov Fri Sep 10 05:08:17 1993 Date: Fri, 10 Sep 93 12:08:17 -0700 From: d3e102@ames.pnl.gov Subject: Gaussian and CAS To: CHEMISTRY@ccl.net Message-Id: <9309101908.AA21446@ames.pnl.gov> Gaussian Users: Steven Bachrach recently noted that the MSRC Ab Initio Benchmark Report mentions that we obtained the wrong CASSCF energy from both Gaussian 90 and Gaussian 92. That's true, but I may be able to shed a little more light on it. The particular calculation was intended to exercise each program's CAS routines. It included 4 electrons in 4 orbitals (sigma, sigma*, pi, pi* orbitals in ethylene) and used converged RHF orbitals as the initial guess for all programs (GAMESS-US, HONDO, MOLPRO, GAMESS-UK, etc.) When Gaussian converged to an energy which was higher than the other codes I assumed that it was the result of an input error. After puzzling over it for some time, I showed it to several of the other quantum chemists here in the MSRC. No one had any idea what was wrong. I then contacted Doug Fox via the Gaussian Help line. However, we weren't able to obtain the correct answer. Recently Gary Trucks from Gaussian has come up with a suggestion for an initial guess that results in the correct energy, but at the expense of a large number of iterations. My understanding is that they're still looking into the problem. Perhaps someone from Gaussian, Inc. can comment here. In Gaussian's defense, the benchmark report shows that the program performed more of the types of calculations which people are typically interested in doing than any of the other codes which were tested. And, while not the fastest in every area, it turned in respectable performance on every platform that we had, i.e. SGI, IBM, HP, Cray, DEC, Sun. David Feller Molecular Science Research Center P.S. Copies of the benchmark report are available for mailing. I encourage contributions for the next edition. There are too many machines and codes for me to run them all. From X0ZHAO01@ULKYVX.LOUISVILLE.EDU Fri Sep 10 11:03:11 1993 Date: Fri, 10 Sep 1993 16:03:11 -0500 (EST) From: LIU JIANLING Subject: chem3d & PC model To: chemistry@ccl.net Message-Id: <01H2SEXRZOQQ9872G8@ULKYVX.LOUISVILLE.EDU> dear netters: can anybody tell me the e-mail address or telephone number of CAMBRIDGE SCIENTFIC COMPUTING (where the CHEM 3D from) and SERINA SOFTWARE (WHERE the PC MODEL FROM ) ? thanx a lot From jle@world.std.com Fri Sep 10 15:42:58 1993 Date: Fri, 10 Sep 1993 19:42:58 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199309102342.AA28465@world.std.com> To: chemistry@ccl.net Subject: X software for PC's (386-mode) Me again... Now I'm interested in learning of 8-bit color-X codes for PC's in 386-mode (windows or dos)... MacX was the big winner for the Apple platform, but I've got no clue as to what should be used on PC's (with ethernet, tcp-ip to a workstation network). Anybody who's done this - I'd appreciate learning of what you did and how!!! I'll summarise if there's a broad response... Joe Leonard jle@world.std.com