Call for Papers

From chemistry-request@server.ccl.net Tue Dec 4 05:47:24 2001 Received: from firewall.theory.ki.ku.dk ([192.38.103.130]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fB4AlNi14604 for ; Tue, 4 Dec 2001 05:47:23 -0500 Received: (from gproxy@localhost) by firewall.theory.ki.ku.dk (980427.SGI.8.8.8/970903.SGI.AUTOCF) id LAA15367 for ; Tue, 4 Dec 2001 11:49:52 +0100 (MET) Received: from marcus.theory.ki.ku.dk(192.168.100.9) by firewall via smap (3.2) id xma015365; Tue, 4 Dec 01 11:49:47 +0100 Received: from localhost (tl@localhost) by marcus.theory.ki.ku.dk (8.9.0/8.9.0) with ESMTP id LAA07325 for ; Tue, 4 Dec 2001 11:51:08 +0100 Date: Tue, 4 Dec 2001 11:51:08 +0100 (CET) From: Thomas Lorenzen To: chemistry@ccl.net Subject: About semi empirical energies in gaussian Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi' In gaussian 94 and gaussian 98 semi empirical calculations such as AM1 or PM3 produces energies as defined by the AM1 or PM3 semi empirical method. So it says in the manual along with the statement, that energy differences using the same method are in hartrees. However, does anybody have a clue about, where to actually find the total energy of a semi empirical calculation, or put in other words, what does it mean, that the energy is defined by the AM1 or PM3 semi empirical method. Best Regards. Thomas. ---------------------------------------------------------------------- Cand. Scient. Thomas Lorenzen Phone : (+ 45) 35 32 02 50 Department of Chemistry Fax : (+ 45) 35 32 02 59 University of Copenhagen Mail : tl@theory.ki.ku.dk DK, 2100 Copenhagen, Denmark Homepage : http://theochem.ki.ku.dk/~tl ---------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Dec 4 09:28:11 2001 Received: from mailrelay1.lrz-muenchen.de ([129.187.254.101]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fB4ESAi18442 for ; Tue, 4 Dec 2001 09:28:11 -0500 Received: from sun4.lrz-muenchen.de by mailrelay1.lrz-muenchen.de with ESMTP for chemistry@ccl.net; Tue, 4 Dec 2001 15:26:12 +0100 Received: from localhost (ui22204@localhost) by sun4.lrz-muenchen.de (8.8.8+Sun/8.8.8) with ESMTP id PAA02684 for ; Tue, 4 Dec 2001 15:26:10 +0100 (MET) X-Authentication-Warning: sun4.lrz-muenchen.de: ui22204 owned process doing -bs Date: Tue, 4 Dec 2001 15:26:09 +0100 (MET) From: Eugene Leitl X-X-Sender: To: Subject: FYI:ANN: F2PY - Fortran to Python Interface Generator (fwd) Message-Id: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII -- Eugen* Leitl leitl ______________________________________________________________ ICBMTO: N48 04'14.8'' E11 36'41.2'' http://www.lrz.de/~ui22204 57F9CFD3: ED90 0433 EB74 E4A9 537F CFF5 86E7 629B 57F9 CFD3 ---------- Forwarded message ---------- Date: Tue, 4 Dec 2001 16:16:10 +0200 (EET) From: Pearu Peterson To: f2py-users@cens.ioc.ee Cc: scipy-dev@scipy.org, numpy-discussion@lists.sourceforge.net, python-announce-list@python.org, python-list@python.org Subject: ANN: F2PY - Fortran to Python Interface Generator F2PY - Fortran to Python Interface Generator I am pleased to announce the third public release of f2py (2nd Edition) (version 2.3.328): http://cens.ioc.ee/projects/f2py2e/ f2py is a command line tool for binding Python and Fortran codes. It scans Fortran 77/90/95 codes and generates a Python C/API module that makes it possible to call Fortran subroutines from Python. No Fortran or C expertise is required for using this tool. Features include: *** All basic Fortran types are supported: integer[ | *1 | *2 | *4 | *8 ], logical[ | *1 | *2 | *4 | *8 ], character[ | *(*) | *1 | *2 | *3 | ... ] real[ | *4 | *8 | *16 ], double precision, complex[ | *8 | *16 | *32 ] *** Multi-dimensional arrays of (almost) all basic types. Dimension specifications: | : | * | : *** Supported attributes and statements: intent([ in | inout | out | hide | in,out | inout,out ]) dimension() depend([]) check([]) note() optional, required, external NEW: intent(c), threadsafe, fortranname *** Calling Fortran 77/90/95 subroutines and functions. Also Fortran 90/95 module subroutines are supported. Internal initialization of optional arguments. *** Accessing COMMON blocks from Python. NEW: Accessing Fortran 90/95 module data. *** Call-back functions: calling Python functions from Fortran with very flexible hooks. *** In Python, arguments of the interfaced functions may be of different type - necessary type conversations are done internally in C level. *** Automatically generates documentation (__doc__,LaTeX) for interfaced functions. *** Automatically generates signature files --- user has full control over the interface constructions. Automatically detects the signatures of call-back functions, solves argument dependencies, etc. NEW: * Automatically generates setup_.py for building extension modules using tools from distutils and fortran_support module (from SciPy). *** Automatically generates Makefile for compiling Fortran and C codes and linking them to a shared module. Many compilers are supported: gcc, Compaq Fortran, VAST/f90 Fortran, Absoft F77/F90, MIPSpro 7 Compilers, etc. Platforms: Intel/Alpha Linux, HP-UX, IRIX64. *** Complete User's Guide in various formats (html,ps,pdf,dvi). *** f2py users list is available for support, feedback, etc. NEW: * Installation with distutils. *** And finally, many bugs were fixed. More information about f2py, see http://cens.ioc.ee/projects/f2py2e/ LICENSE: f2py is released under the LGPL. Sincerely, Pearu Peterson December 4, 2001

f2py 2.3.328 - The Fortran to Python Interface Generator (04-Dec-01) -- http://mail.python.org/mailman/listinfo/python-list From chemistry-request@server.ccl.net Tue Dec 4 14:19:42 2001 Received: from carbon.chem.ucla.edu ([128.97.35.55]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fB4JJfi24246 for ; Tue, 4 Dec 2001 14:19:42 -0500 Received: from [128.97.147.207] (ch-07.psnet.ucla.edu [128.97.147.207]) by carbon.chem.ucla.edu (8.11.4/8.11.4) with ESMTP id fB4JJTC09156 for ; Tue, 4 Dec 2001 11:19:29 -0800 (PST) Mime-Version: 1.0 Message-Id: Date: Tue, 4 Dec 2001 11:18:52 -0800 To: ccl From: Eric Scerri Subject: Call for Papers Content-Type: multipart/alternative; boundary="============_-1204628928==_ma============" --============_-1204628928==_ma============ Content-Type: text/plain; charset="us-ascii" ; format="flowed" The journal "Foundations of Chemistry", about to enter its fourth year of publication, invites submissions dealing with interdisciplinary chemical issues involving, Philosophical aspects of computational chemistry / history of chemistry / philosophy of science / chemical education / novel approaches to teaching chemistry / new thoughts on traditional chemistry topics writing in chemistry / computational chemistry / chemical synthesis / chemical instrumentation / public perception of chemistry / chemistry in literature / green chemistry / chemistry as a profession etc. etc. Please see web pages for full details on scope and submission procedure, tables of contents of all previous issues, sample issue etc. -- Dr. Eric Scerri , UCLA, Department of Chemistry & Biochemistry, 607 Charles E. Young Drive East, Los Angeles, CA 90095-1569 USA E-mail : scerri@chem.ucla.edu tel: 310 206 7443 fax: 310 206 2061 Web Page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html Editor of Foundations of Chemistry http://www.wkap.nl/prod/j/1386-4238 Also see International Society for the Philosophy of Chemistry http://www.georgetown.edu/earleyj/ISPC.html --============_-1204628928==_ma============ Content-Type: text/html; charset="us-ascii" Call for Papers

The journal "Foundations of Chemistry", about to enter its fourth year of publication, invites submissions dealing with interdisciplinary chemical issues involving,

Philosophical aspects of computational chemistry / history of chemistry / philosophy of science / chemical education / novel approaches to teaching chemistry / new thoughts on traditional chemistry topics writing in chemistry / computational chemistry / chemical synthesis / chemical instrumentation / public perception of chemistry / chemistry in literature / green chemistry / chemistry as a profession etc. etc.

Please see web pages for full details on scope and submission procedure, tables of contents of all previous issues, sample issue etc.

--

Dr. Eric Scerri ,
UCLA,
Department of Chemistry & Biochemistry,
607 Charles E. Young Drive East,
Los Angeles, CA 90095-1569
USA

E-mail : scerri@chem.ucla.edu
tel: 310 206 7443
fax: 310 206 2061
Web Page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html

Editor of Foundations of Chemistry

http://www.wkap.nl/prod/j/1386-4238

Also see International Society for the Philosophy of Chemistry
http://www.georgetown.edu/earleyj/ISPC.html

--============_-1204628928==_ma============-- From chemistry-request@server.ccl.net Tue Dec 4 17:34:41 2001 Received: from mailrelay1.lrz-muenchen.de ([129.187.254.101]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fB4MYei27487 for ; Tue, 4 Dec 2001 17:34:40 -0500 Received: from sun4.lrz-muenchen.de by mailrelay1.lrz-muenchen.de with ESMTP for chemistry@ccl.net; Tue, 4 Dec 2001 23:34:26 +0100 Received: from localhost (ui22204@localhost) by sun4.lrz-muenchen.de (8.8.8+Sun/8.8.8) with ESMTP id XAA02961 for ; Tue, 4 Dec 2001 23:34:26 +0100 (MET) X-Authentication-Warning: sun4.lrz-muenchen.de: ui22204 owned process doing -bs Date: Tue, 4 Dec 2001 23:34:25 +0100 (MET) From: Eugene Leitl X-X-Sender: To: Subject: FYI: [Bioinformatics] Open Source Petition FAQ (fwd) Message-Id: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Tue, 04 Dec 2001 13:51:37 -0800 From: Harry Mangalam To: bioinformatics@labs.oreilly.com Cc: Andrew Dalke Subject: [Bioinformatics] Open Source Petition FAQ Q What is this petition about? A The aim of this petition is to educate researchers and the agencies that fund them about the advantages of using Open Source Software (see below). We think that software developed under the grants from public agencies - those funded by your tax dollars - should be made Open Source in order to accelerate the process of science while reducing the cost of further investigation as well as making the software assisting such investigations more robust and widely useful. Software developed under grants from private agencies would of course be exempt from such a requirement, but they might also consider requiring or advocating this for the reasons we provide below. Q: Why even consider Open Source? And why is Open Source for Scientific applications any different than for anything else? A: We liken Open Source as peer review. In a scientific endeavor, we make a hypothesis and provide evidence to support or discredit the hypothesis. In reporting the evidence, we publish the data in as raw a form as possible so that others can examine and critique it. This is how Science tends to move forward. We submit that like other forms of materials and methods, the source code of software involved in arriving at a decision should also be published. - This peer review of software allows bugs or exceptions that the original authors did not account for to be found and fixed by others. - It provides for a mechanism by which original features can be incrementally improved and additional features can be added without the underlying infrastructure (initialization, input/output, data structures, help & documentation files) being rebuilt from scratch. - Because of the wider use, it encourages more standardization of more efficient file or exchange formats, decreasing the time spent on converting one format to another. - It increases the speed of code development thru the methods noted above, can make research cheaper, and therefore increase the return on investment in research, especially important these days as public support for research is under pressure. Q Why Open Source, why not Free Software? A Open Source Software is a generic term for software that is available in source code form. There is an organization that advocates Open Source Software in various forms and makes various cases for its use at: http://www.opensource.org Free Software (in its capitalized form anyway) is software that is distributed under the Free Software Foundation's General Public License (http://www.gnu.org/copyleft/gpl.html), which is one form of Open Source. The GPL is a relatively strict form of Open Source which, while guaranteeing your freedom to modify and redistribute code, also has restrictions which decrease some freedoms to do other things with the code. These restrictions bother some people more than others. We are not fanatic about which kind of licensing under which the code is made available; only that the code is made available without restraint for examination and use by the public. We also suggest a licensing mechanism that we believe addresses the concerns of the inventor, copyright holder, technology transfer office, and private companies that wish to substantially increase the utility of such code and charge money for such proprietary extensions. Q Doesn't OSS/FS require me to give my code away for free? A OK - this is where the rubber meets road. It is our opinion that if you take Public taxpayer money to develop an idea at an academic or non-profit institution, you have a responsibility to allow the Public to use it. 'The Public' includes both for-profit companies (which also pay taxes) as well as individuals who might be interested in the results of the research. Note that we are strongly against the privatization of public resources. If a private corporation wants to use the code, they are bound by the same requirements as an individual. The company should be able to use and modify the code for internal purposes as would an individual. beyond this, things get less clear. Whether and how the company should be able to redistribute the code is debatable although it is our contention that the best way of addressing the competing claims and requirements (especially the Bayh-Dole Act - see below) is a DUAL LICENSE, defined below: The DUAL LICENSE approach. We suggest that the best way to satisfy both our request for release of the software for public use and the requirement for institutions to be able to license their IP (a la Bayh-Dole) is to use a DUAL license approach. In this scheme, the code would be available to all for Open Source use and iterative development, but companies who required exemption from the covering Open Source license could be granted it from the copyright holder or their institution. This arrangement would not only allow the code to be examined, stressed, and debugged by the user community who would be getting a return on their tax dollar, but that *improved* code could also be licensed to external companies who needed to incorporate it into their products without the requirement to make their changes or adjunct code Open Source in return - essentially paying for permission to privatize code developed with public funds. The idea is that the code base itself would improve over time and become more valuable to more companies. This arangement would require that developers who contributed to this effort were aware of and agreed to the provision that their efforts were being 'harvested' by the copyright holder. Q Doesn't OSS/FS violate Bayh-Dole? A The Bayh-Dole act of 1984 (more precisely, P.L. 96-517, The Patent and Trademark Law Amendments Act, with further amendments described in P.L. 98-620) was a landmark law that dramatically changed the way Intellectual Property was handled. Rather than try to squeeze it into this FAQ, I refer you to the Universities' POV: [ http://www.ucop.edu/ott/bayh.html ] a generally supportive series of articles from Columbia University (one of the largest beneficiaries of the Law): [ http://www.columbia.edu/cu/21stC/issue-3.1 ], as well as an extremely harsh criticism of the Law: [ http://www.alternet.org/story.html?StoryID=9290 ], and a critical piece in the Atlantic describing the implications and history of it: [ http://www.theatlantic.com/issues/2000/03/press.htm ] We contend that our suggestion does not violate the Bayh-Dole Act, and in fact may make it MORE remunerative to the licensing agencies rather than less. We are not asking that the Universities give away their Intellectual Property, but that they make it available under different processes than they do now. Remember 2 things: 1) we are talking only about software and 2) software is an implementation of an idea or algorithm. Once an algorithm is published, the implementation of the algorithm as running code is less of an issue than the original research leaading up to the publication. Q Why do some researchers oppose this petition? A There have been several objections to this petition by people who are in the position to be impacted by it. Phil Green (Washington University) has indicated that while he thinks all research results should be open, he objects to software being specifically singled out because of the perception that when things are freely available, they are deemed to be worth less or valued less. There are certainly several stories about how a low priced but competetive product did not begin to sell well until its price was RAISED to be more in line with the competition. Steve Brenner (UC Berkeley) has objected to the REQUIREMENT that the code be made available as Open Source, indicating that his feeling is that investigators should have the option to do so and come to an amicable agreement with their home institution and funding agencies. He also supports the dual licensing approach. Here we have no problem with this except if the grant was performed with public funds, the public has a right to be able to use the results of that funding. If the funding was private, then the funding agency has the right to insist on whatever they consider correct. Andrew Dalke has argued that forcing Open Source may in fact harm the scientific process in the following ways: - it will decrease the heterogeneity and quality of research by preventing researchers from taking advantage of more advanced proprietary software or databases. Since proprietary code is often better maintained and readable, requiring OSS is a serious detriment to good research. - relatedly, it will harm those doing current research with proprietary software. - source code is not required to validate an algorithm or computational approach as long as it is well-described in a publication and therefore may in fact decrease the quality of publication and research. - even if source code is made available, there is so much variability in hardware, compilers, libraries and non-deterministic variables (especially in network operations) that source code will not help that much anyway. - much of academic source code is so poorly written that it's not worth looking at anyway. It's easier to write from scratch. - much current academic software is a conglomeration of bits from so many sources that it would be impossible to unravel the ownership and enforce distribution under a particular license. - seeing the source code will 'taint' researchers and decrease innovation by encouraging tunnel vision. 'The way that was is the only way.' Also, easy access to source code will lead to lawsuits over re-implementations (at what point does re-implementation/reverse engineering meld with copyright infringement?) - making source code available without redistribution rights (you can view, modify, and use the source code but you can't redistribute the source code), addresses all valid concerns. Why go further? - the definition of public funding is fuzzy. Who decides what proportion of public funding triggers your requirement? - if your petition succeeds, who will verify that recipients are complying with its requirements? And how? A law without teeth hardly better than no law at all. - even supposedly OSS can come with such silly or onerous requirements that it effectively ceases to be Open Source (required notifications, pages of required header comments or attribution, etc). - why Open Source? Why not require release of such software into the Public Domain such as many government agencies already do? - changing the 'funding ecology' this drastically will hurt science. We should take more time adn smaller steps. - the goverment already has too much influence on our lives; this is yet another potentially intrusive and onerous requirement to do research. [Andrew - what did I miss?] While there has been no official statement on this from any of the federal funding agencies, many have unofficially been enthusiastic about making more more research software Open Source. Q How can I add resources to the site? A If you have an Open Source resource, or a resource that's useful for developers of Open Source software (such as a WWW site or an article), then you can add it to the list of resources (http://www.openinformatics.org/dsp_ResListing.php). You must first register as a user (http://www.openinformatics.org/frm_EditUserAccount.php). If you've already signed the petition, you are already registered. Q's currently without A's ========================= Q: What are some of the downsides of this petition if it succeeds? Q: What about existing software that has multiple sources including some that are non-OSS? For example, SW that includes commercial libraries (Rogue Wave's 'tools.h', Numerical Recipe's implementation of standard algorithms?) Q: If it succeeds, who will oversee that the requirements are met? Who will ensure that groups so funded do in fact make their source code available? Q: Does this require that certain coding standards are met? Who ensures that the code is readable and not the result of running it through an obfuscator? Q: Does the Scientific method really require making the source code available? Aren't there other ways to verify an algorithm or claim? Q: I'm funded by a variety of grants, some public, some private. What is the percentage cutoff for the definition of 'Public Funding'? Q: I'm currently funded by a private foundation that has no such OSS requirement, but I want to publich in a reputable journal. Will this petition reflect badly on my NOT publishing the Source Code? Q: What if my research currently is based on or depends on Proprietary software which cannot be made Open Source? Q: I'm currently using OSS for my project but the license under which it is distributed is incompatible with other (also acceptable) OSS licenses. How will this be resolved? Q: Which Open Source license do you require? I don't like that one. Why don't you use ___________, which is much more intelligently phrased and acceptable to all clear-thinking people? Q: Why Open Source as opposed to Source Code Availability ('Source Under Glass') where I will will allow you to view and modify the source code but not redistribute it? Wouldn't this enable people to evaluate the code to the extent required for scientific validation without the overbearing requirement for Open Source release? Q: Why not require something like a Government 'SourceForge' an 'active repository' of publicly funded codes? Q: Will such software be OSS in perpetuity or will it 'lapse' to Public Domain in X years? Define and justify X. -- Cheers, Harry Harry J Mangalam -- (949) 856 2847 (v&f) -- mangalam@home.com (primary) hjmangalam@yahoo.com, harrymangalam@netscape.net (if @home service ends) <> _______________________________________________ bioinformatics mailing list bioinformatics@labs.oreilly.com http://labs.oreilly.com/mailman/listinfo/bioinformatics From chemistry-request@server.ccl.net Tue Dec 4 19:06:25 2001 Received: from mrelay.inscc.utah.edu ([155.101.3.60]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fB506Pi28949 for ; Tue, 4 Dec 2001 19:06:25 -0500 Received: from mail.inscc.utah.edu (mail.inscc.utah.edu [155.101.3.59]) by mrelay.inscc.utah.edu (8.9.2/8.9.2) with ESMTP id RAA11432; Tue, 4 Dec 2001 17:06:15 -0700 (MST) Received: from adenine (adenine.chpc.utah.edu [155.101.16.119]) by mail.inscc.utah.edu with ESMTP id RAA10531; Tue, 4 Dec 2001 17:06:10 -0700 (MST) Date: Tue, 4 Dec 2001 17:06:06 -0700 (Mountain Standard Time) From: "Thomas E. Cheatham, III" To: cc: Subject: Kollman Memorial Symposium In-Reply-To: Message-ID: X-X-Sender: cheatham@mail.inscc.utah.edu MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Announcing the... University of California at San Francisco / Biophysical Society Symposium Honoring Peter A. Kollman "Molecular Simulations in Structural Biology and Drug Discovery" February 21-22, 2002 UCSF Laurel Heights Conference Center 3333 California Street San Francisco, CA 94118 For more information and instructions on how to submit an abstract for a poster presentation, please refer to the link at the upper right of the UCSF Molecular Design Institute WWW page at: http://mdi.ucsf.edu The deadline for submission of poster abstracts is January 15, 2002. ------------------------------------------------------------------- SPEAKERS and CHAIRS: Lucia Banci, University of Florence David Beveridge, Wesleyan University Frank Brown, R.W. Johnson Pharmaceutical Research Institute Jim Caldwell, University of California, San Francisco David Case, Scripps Research Institute Thomas Cheatham, University of Utah Piotr Cieplak, Accelrys Wendy Cornell, Novartis Valerie Daggett, University of Washington Tom Darden, NIH, NIEHS Ken Dill, University of California, San Francisco Yong Duan, University of Delaware Ron Elber, Cornell University Tom Ferrin, University of California, San Francisco Richard Freisner, Columbia University Jiali Gao, University of Minnesota Peter Grootenhuis, Bristol-Myers Squibb Pharmaceutical Research Laboratories Jean-Marie Guenot, Atlas Venture Stephen Harvey, University of Alabama Ken Houk, University of California, Los Angeles William Jorgensen, Yale University Irwin Kuntz, University of California, San Francisco Richard Lavery, CNRS Michael Levitt, Stanford University J. Andrew McCammon, University of California, San Diego Kennie Merz, Pennsylvania State University Vijay Pande, Stanford University David Pearlman, Vertex Pharmaceuticals Jed Pitera, IBM Almaden Shashi Rao, Accelrys Celia Schiffer, University of Massachusetts Medical School Tamar Schlick, New York University Carlos Simmerling, SUNY Stony Brook David Spellmeyer, Signature Bioscience Terry Stouch, Bristol-Myers Squibb Wilfred van Gunsteren, ETH Switzerland From chemistry-request@server.ccl.net Tue Dec 4 20:15:05 2001 Received: from hydrant.ruf.rice.edu ([128.42.31.100]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fB51F4i31600 for ; Tue, 4 Dec 2001 20:15:04 -0500 Received: from spca.ruf.rice.edu (spca.ruf.rice.edu [128.42.31.11]) by hydrant.ruf.rice.edu (8.11.0/8.9.0) with ESMTP id fB51Esf18159 for ; Tue, 4 Dec 2001 19:14:54 -0600 (CST) Received: from localhost (kostya@localhost) by spca.ruf.rice.edu (8.9.0/8.9.0) with ESMTP id TAA27280 for ; Tue, 4 Dec 2001 19:14:53 -0600 (CST) Date: Tue, 4 Dec 2001 19:14:53 -0600 (CST) From: "Konstantin N. Kudin" X-X-Sender: To: Subject: Periodic systems: Fermi level at the band crossing Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues This question is almost on the boundary of computational chemistry/solid state physics, however, I hope that somebody might be able to help. I am looking for examples of metallic 2D and 3D periodic systems that have an orbital crossing exactly at the Fermi level. In such a case if the exact position of the crossing is missed, the system appears to be an insulator (or semiconductor). Any examples, references or even cartesian coordinates for unit cells are greatly appreciated. Example - 1D periodic (3,3) carbon nanotube * * * * * --- Fermi level * * --- seeming top of the occupied bands if the crossing is missed * * ----> k vector Thanks a lot! Sincerely, Konstantin Kudin (kostya@rice.edu)