From chemistry-request@server.ccl.net Wed Feb 9 04:43:26 2000 Received: from www.itc.univie.ac.at (root@bim.itc.univie.ac.at [131.130.39.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA11319 for ; Wed, 9 Feb 2000 04:43:25 -0500 From: Daniel.Tunega@itc.univie.ac.at Received: from itc.univie.ac.at (nt [131.130.39.37]) by www.itc.univie.ac.at (8.9.1/8.9.1) with ESMTP id JAA07455 for ; Wed, 9 Feb 2000 09:34:53 +0100 Sender: daniel@itc.univie.ac.at Message-ID: <38A07E54.E0A62D4A@itc.univie.ac.at> Date: Tue, 08 Feb 2000 20:36:36 +0000 Organization: Institute for Theoretical and Radiation Chemistry, University of Vienna X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.0.36 i686) X-Accept-Language: sk, cs, en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: periodic-semiempirical Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL users, I would like to summarize semiempirical codes (free, commercial, etc.) proposed for periodic 2D/3D systems. Thanks for each response. -- Daniel Tunega Institute for Theoretical Chemistry University of Vienna Waehringerstrasse 17 A-1090 Vienna, Austria Phone: +43-1-4277-52754 From chemistry-request@server.ccl.net Wed Feb 9 04:47:24 2000 Received: from resu1.ulb.ac.be (resu1.ulb.ac.be [164.15.59.200]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA11382 for ; Wed, 9 Feb 2000 04:47:23 -0500 Received: from mach.vub.ac.be (mach.ulb.ac.be [164.15.128.3]) by resu1.ulb.ac.be (8.8.8/3.17.0.ap (resu)) id JAA22723; Wed, 9 Feb 2000 09:40:33 +0100 (MET) for Received: (wlangen@localhost) by mach.vub.ac.be (8.9.3/%I%.1.ap (mach.test)) id JAA07399; Wed, 9 Feb 2000 09:40:17 +0100 (MET) for From: wlangen@vub.ac.be (Langenaeker W.) Message-Id: <200002090840.JAA07399@mach.vub.ac.be> Subject: VCD spectra To: chemistry@ccl.net Date: Wed, 9 Feb 2000 09:40:17 +0100 (MET) CC: wlangena@janbe.jnj.com X-Mailer: ELM [version 2.4ME+ PL66 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear all, I'm doing some VCD calculations using Gaussian98. I've reproduced some examples from the literature, but now I want to start doing some original work. I would like to know were I can have VCD spectra measured. Thanks in advance. Wilfried Langenaeker From chemistry-request@server.ccl.net Wed Feb 9 05:53:55 2000 Received: from kasei.materials.ox.ac.uk (kasei.materials.ox.ac.uk [163.1.64.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA11745 for ; Wed, 9 Feb 2000 05:53:55 -0500 Received: from localhost (hfield@localhost) by kasei.materials.ox.ac.uk (8.9.3/8.9.3) with ESMTP id JAA07959 for ; Wed, 9 Feb 2000 09:48:02 GMT X-Authentication-Warning: kasei.materials.ox.ac.uk: hfield owned process doing -bs Date: Wed, 9 Feb 2000 09:48:02 +0000 (GMT) From: Andrew Horsfield X-Sender: hfield@kasei.materials.ox.ac.uk Reply-To: Andrew Horsfield To: Computational Chemistry List Subject: Meeting announcement: Modern software design ... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII "Modern software design for scientific applications" On Friday, March 31st, 2000, there will be a one day meeting held in the Department of Nuclear Physics at Oxford University on the subject of modern software design for scientific applications. Attendance of this meeting is free. If you wish to attend please send an e-mail to Andrew Horsfield at horsfield@fecit.co.uk in order to register. The schedule of the meeting is: 10:00-10:55 Coffee 10:55-11:00 Andrew Horsfield (fecit) "Welcome" 11:00-12:00 Sven van den Bergh (fecit) "Java: an object oriented language" 12:00-12:30 Peter Chow (fecit) "Component approach to building an open software framework for mesh-based multi-physics simulations" 12:30-13:30 Lunch 14:00-15:00 Mike Rudgyard (Oxford Parallel) "Parallel Numerical Simulation and Integrated Problem Solving Environments" 15:00-15:30 David Bowler (Department of Physics and Astronomy, UCL) "Strategy for Linear Scaling Ab Initio Electronic Structure Calculations" 15:30-16:00 Tea 16:00-17:00 Terry Sloan (EPCC) "Integrated development environments and source code control." +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, 2 Longwalk Road, Stockley Park, Uxbridge, Middlesex UB11 1AB, United Kingdom. phone: +44-(0)181-606-4653 FAX: +44-(0)181-606-4422 +----------------------------------------------------+ From chemistry-request@server.ccl.net Wed Feb 9 07:19:20 2000 Received: from inf6serv.rug.ac.be (inf6serv.rug.ac.be [157.193.40.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA12929 for ; Wed, 9 Feb 2000 07:19:19 -0500 Received: from allserv.rug.ac.be (allserv.rug.ac.be [157.193.40.42]) by inf6serv.rug.ac.be (8.9.0/8.9.0) with ESMTP id MAA07870 for ; Wed, 9 Feb 2000 12:12:18 +0100 (MET) Received: from houston (houston.rug.ac.be [157.193.89.160]) by allserv.rug.ac.be (8.9.3/8.9.3) with SMTP id MAA13695 for ; Wed, 9 Feb 2000 12:11:44 +0100 (MET) Received: by localhost with Microsoft MAPI; Wed, 9 Feb 2000 12:12:35 +0100 Message-ID: <01BF72F6.F2F691F0.jeanluc.verschelde@rug.ac.be> From: Verschelde Jean-Luc To: "'CCL'" Subject: AMBER5.0 and MPICH Date: Wed, 9 Feb 2000 12:12:27 +0100 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear all, I installed and compiled AMBER5.0 and MPICH on a cluster of DEC alpha's with os Redhat linux 5.2. When I start sander, I receive following message: All processors started unknown flag: -p4wd usage: sander [-O] -i mdin -o mdout -p prmtop -c inpcrd -r restrt [-ref refc -x mdcrd -v mdvel -e mden -inf mdinfo] 0 - MPI_ABORT : Null communicator [0] Aborting program ! [0] Aborting program! p0_18892: p4_error: : 197 bm_list_18893: p4_error: interrupt SIGINT: 2 rm_l_3_3695: p4_error: interrupt SIGINT: 2 rm_l_1_4471: p4_error: interrupt SIGINT: 2 rm_l_2_4015: p4_error: interrupt SIGINT: 2 p2_4014: p4_error: interrupt SIGINT: 2 p3_3694: p4_error: interrupt SIGINT: 2 p1_4470: p4_error: interrupt SIGINT: 2 I appreciate any help and would like to thank everybody who helped me before. Verschelde Jean-Luc From chemistry-request@server.ccl.net Wed Feb 9 12:58:07 2000 Received: from umc-mail01.missouri.edu (umc-mail01.missouri.edu [128.206.10.216]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA14409 for ; Wed, 9 Feb 2000 12:58:06 -0500 Received: from [128.206.98.1] (mu-098001.dhcp.missouri.edu [128.206.98.1]) by umc-mail01.missouri.edu with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id 1B2DC7KR; Wed, 9 Feb 2000 10:51:05 -0600 X-Sender: HarrisR@pop.email.missouri.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 9 Feb 2000 10:53:04 -0600 To: From: "Robert E. Harris" Subject: Re: Pseudorotation References So Far I asked for information on pseudorotation in ring molecules, the motion that moves the out-of-plane displacements around the ring without rotating the ring. I got some helpful references from those who responded to my post. Alas, I've lost their posts, so I can't thank them all. (I'm interested in the thermodynamics of large sulfur rings. My remarks are of course influences by my interest.) What I have found most helpful has been Herbert L. Strauss, Ann. Rev. Phys. Chem. 1983, 34:301-28. Pseudorotation: A Large Amplitude Molecular Motion. (I thank H. Strauss for his help, but he did not point this one out to me!) This is very useful and has lots of references. It is mostly concerned with the motion I am interested in, but it does have some discussion of the "pseudorotation" of the PF5 type. Kilpatrick, J. E.; Pitzer, K. S.; Spitzer, R. J. Am. Chem. Soc. 69, 2483-88 (1947). The grand-daddy pseudorotation motion paper, devoted to cyclopentane (thermodynamic orientation). See also 80,697 (1958) for correction of the symetry number of cyclopentane. Cremer, D.; Pople, J. A. J. Am. Chem Soc. 97, 1354-8 (1975). They give a generalized coordinate system for describing ring puckering, but not directly applied to pseudorotation as a motion.. The coordinate system is useful for defining the pseudorotation angle, so it is a useful paper for the discussion of the motion. One should also look at earlier papers by H. M. Pickett and H. L. Strauss, J. Am. Chem. Soc. 92, 7281-90 (11970) and J. Chem. Phys.55, 324-34 (1971). Several articles in Conformational Behavior of Six-Membered Rings (E. Juaristi, ed., VCH, 1995) also merit attention for discussions of motions in six member rings, particularly "100+ Years of Conformational Analysis" by E. L. Eliel (pp. 1-24) and "Ab Initio Studies of Six-Membered Rings: Present Status and Future Developments" by D.Cremer and K. J. Szabo (pp. 59-136). There are a lot of references, as well as many nice illustrations in these articles. The other articles in this volume are interesting, also. Robert E. Harris Phone: 573-882-3274 Fax: 573-882-2754 Department of Chemistry, University of Missouri-Columbia Columbia, Missouri, USA 65211 From chemistry-request@server.ccl.net Wed Feb 9 14:02:29 2000 Received: from mail.chemie.fu-berlin.de (root@mail.chemie.fu-berlin.de [160.45.24.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA14749 for ; Wed, 9 Feb 2000 14:02:28 -0500 Received: from chemie.fu-berlin.de (waller.chemie.fu-berlin.de[160.45.24.163]) (3807 bytes) by mail.chemie.fu-berlin.de via sendmail with P:esmtp/R:bind_hosts/T:inet_zone_bind_smtp (sender: ) id for ; Wed, 9 Feb 2000 18:55:26 +0100 (CET) (Smail-3.2.0.109) Sender: rabe@ccl.net Message-ID: <38A1AA0D.8FAF9121@chemie.fu-berlin.de> Date: Wed, 09 Feb 2000 18:55:25 +0100 From: Bjoern Rabenstein Organization: Freie Universitaet Berlin, Germany X-Mailer: Mozilla 4.61 [en] (X11; U; Linux 2.2.14-mosix i686) X-Accept-Language: de, en MIME-Version: 1.0 To: Computational Chemistry Mailing List Subject: Summary: Simple program for editing protein structure References: <387E1BE3.2B8140E2@chemie.fu-berlin.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers! A little bit late, but here it is: I asked for simple and cheap programs for interactively editing protein structure on a low level (e.g. modifying torsion angles, but not doing mutations). There are a lot of programs that do what I want. Of course, most of them do a lot more. However, there is no ideal case (does what I need && free && open source && runs without problems or limitations)... The free part: - SWISS-PDBVIEWER: no source, binaries available for IRIX, Linux, MacOS and "PC" (which probably means Windows :) http://www.expasy.ch/spdbv/ (thanks to Osmar Norberto de Souza and Nick Rhodes ) - ICMLITE: only the "lite" version is free, no source, available for IRIX, Win95/NT, Linux (Intel + PPC) Dec-Unix, Solaris I could not try the program since I got the following error message; can't resolve symbol '__register_frame_info' (even if I preload a special libregframe.so supposed to fix this) http://www.molsoft.com/ (thanks to Renxiao Wang ) - MODIFIED RASMOL: a enhanced version of RasMol based on the old version 2.6. No source, Binaries fo MacOS, "PC" (s.o.), Linux, DEC-Unix HP-UX, -->>Unix-versions for 8bit display only<<-- http://mc2.CChem.Berkeley.EDU/Rasmol/ (thanks to Rick Venable ) - MOILVIEW: with source, but it uses SGI-GL, so it will only compile on SGI machines and some IBM RS/6000. http://morita.chem.sunysb.edu/~carlos/moil-view.html (thanks to Carlos Simmerling ) - MOLDEN: This is more suitable for small molecules. With large molecules like proteins, it is very slow. http://www.cmbi.kun.nl/~schaft/molden/pdb3.html (thanks to Gijs Schaftenaar ) The expensive part: - MIDAS: academic license $350. http://www.cgl.ucsf.edu/Outreach/midasplus/ (thanks to Jeffrey P. Jones, jpj@wsu.edu) - COSMOS: only available for Windows, academic about DM 1000 ($500). http://www.cosmos-software.de/ (this we already knew by ourselves) Two of you gave me the following hint, but I'm not sure, if this is what I wanted: - MMTK: I was already aware of this free and open source toolkit of Konrad Hinsen. But as far as I have understood, it is suitable to modify a molecular structure by scripts. Indeed, this is what I do usually, but this time I needed a tool to rotate a part of a molecule and watch it moving (to say "stop!" at the right moment). Perhaps such a tool could easily be assembled using MMTK, but I don't know if anybody has already done it. http://dirac.cnrs-orleans.fr/MMTK/ (thanks to Konrad Hinsen and Richard P. Muller ) Thanks again for all the hints! -- Bjoern Rabenstein * PhD student * Freie Universitaet Berlin * Fachbereich Biologie/Chemie/Pharmazie * Inst. f. Chemie * Takustr. 6 * D-14195 Berlin [email] rabe@chemie.fu-berlin.de [phone] +49-30-838-53484 [WWW] http://lie.chemie.fu-berlin.de/~rabe/ [fax] +49-30-838-53464 From chemistry-request@server.ccl.net Wed Feb 9 14:51:32 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA14950 for ; Wed, 9 Feb 2000 14:51:31 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id KAA11706; Wed, 9 Feb 2000 10:43:38 -0800 (PST) Received: from jnauss-pc.msi.com(146.202.26.50) by mailhost via smap (V2.0) id xma011703; Wed, 9 Feb 00 10:43:22 -0800 Message-Id: <3.0.3.32.20000209100914.0090acf0@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Wed, 09 Feb 2000 10:09:14 -0800 To: CHEMISTRY@ccl.net From: "Jeffrey L. Nauss" Subject: Advanced Hypothesis and 3D Database Techniques Workshop Cc: omoshile@msi.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Molecular Simulations Inc. will be holding a 2-day "Advanced Hypothesis and 3D Database Techniques Workshop." The workshop will held March 23-24, 2000 at the San Diego Supercomputer Center, San Diego, CA. This workshop is designed to provide attendees with a better understanding of structure-activity relationships and how to best exploit the most useful features within Catalyst. Lectures presenting the methodologies and examples of their application to solve real-world problems will be followed by hands-on/discussion periods during which attendees can work though tutorials or discuss their own work with experts from Molecular Simulations. Attendees should possess knowledge of basic UNIX commands and have a basic understanding of QSAR theory. Fees for the 2-day course are $1000 commercial, $500 government, and $400 academic. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact me should you have any questions. Thank you very much. -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121 From chemistry-request@server.ccl.net Wed Feb 9 14:51:35 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA14955 for ; Wed, 9 Feb 2000 14:51:35 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id KAA11710; Wed, 9 Feb 2000 10:43:38 -0800 (PST) Received: from jnauss-pc.msi.com(146.202.26.50) by mailhost via smap (V2.0) id xmaa11703; Wed, 9 Feb 00 10:43:22 -0800 Message-Id: <3.0.3.32.20000209101550.00913490@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Wed, 09 Feb 2000 10:15:50 -0800 To: CHEMISTRY@ccl.net From: "Jeffrey L. Nauss" Subject: MSI Life Science Workshops in New Jersey Cc: tlyons@msi.com, rixin@msi.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Molecular Simulations Inc. will be holding a pair of 2-day workshops at Rutgers University, New Brunswick, NJ. On March 14-15, the workshop "Life Science Modeling in Insight II" will be offered. This course provides an overview of molecular modeling techniques for life sciences applications in the Insight II graphical user environment. Prior modeling experience is not assumed making this course a great place to start molecular modeling. On March 16-17, the "Homology Based Protein Design" training will be offered. This workshop is relevant to any of our customers who are interested in predicting protein structure and who would like to make more effective use of modeling in their work. During the two-day workshop, the process of producing a three-dimensional model from a primary amino acid sequence will be covered step-by-step. Prerequisites for this course are the "Life Science Modeling in Insight II" workshop or extensive experience with Insight II. Fees for each 2-day course are $1000 commercial, $500 government, and $400 academic. However, register for both courses and receive a 50% discount for the second course. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact me should you have any questions. Thank you very much. -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121 From chemistry-request@server.ccl.net Wed Feb 9 18:16:06 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA16011 for ; Wed, 9 Feb 2000 18:16:05 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id OAA18672; Wed, 9 Feb 2000 14:08:08 -0800 (PST) Received: from jnauss-pc.msi.com(146.202.26.50) by mailhost via smap (V2.0) id xmaa18661; Wed, 9 Feb 00 14:07:59 -0800 Message-Id: <3.0.3.32.20000209140701.00926cd0@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Wed, 09 Feb 2000 14:07:01 -0800 To: chemistry@ccl.net From: "Jeffrey L. Nauss" Subject: MSI Material Science Workshop in North Carolina Cc: Stephen Todd Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Molecular Simulations Inc. will be holding a 3-day "Materials Science Applications using Cerius2" workshop on March 8th-10th, 2000 at the North Carolina Supercomputing Center, Research Triangle Park, North Carolina. This workshop is relevant to any of our customers who are interested in an introduction to materials science applications using Cerius2. During the three-day workshop, we will be covering the basics of molecular modeling including molecular mechanics and dynamics, polymer modeling applications and quantum mechanics applications. The course will be split into one day on each of the above areas. Fees for the 3-day course are $1500 commercial, $750 government, and $600 academic. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact me should you have any questions. Thank you very much. - Stephen Todd MSI Training Programs (+44) 1223 507568 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121 From chemistry-request@server.ccl.net Wed Feb 9 19:41:10 2000 Received: from neon.chem.ucla.edu (neon.chem.ucla.edu [128.97.35.251]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA16300 for ; Wed, 9 Feb 2000 19:41:09 -0500 Received: from localhost (renxiao@localhost) by neon.chem.ucla.edu (8.8.0/8.8.0) with SMTP id PAA20791 for ; Wed, 9 Feb 2000 15:43:05 -0800 (PST) X-Authentication-Warning: neon.chem.ucla.edu: renxiao owned process doing -bs Date: Wed, 9 Feb 2000 15:43:05 -0800 (PST) From: Renxiao Wang Reply-To: Renxiao Wang To: Computational Chemistry List Subject: Anybody agrees with me? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Have you got tired of learning how to use a new molecular modeling software? I have. Of course if a certain software can cover all the aspects of your research and you always stick to it, you will not complain like me. If so, you are lucky! But if you have to apply multiple softwares to your work, you will always waste time on something rather than science. For instance, if you want to rotate a bond of your molecule in a certain way by using a software that you are not familiar with, you probably have to search all the menus and buttons, or even worse, go through piles of manuals to finally make it. Maybe you will argue that every software has its own advantages and disadvantages. I agree. But this should not be the reason why those softwares are so different in interface! I have experience in using quite many molecular modeling softwares, such as QUANTA, Cerius2, InsightII, Sybyl, Spartan, and MacroModel, no speaking of other "simpler" programs, such as RasMol, Molgen, and etc. In my personal view, Spartan is the most user-friendly, Biosym's products are generally very complicated, while MacroModel is the worst in worst. Actually these softwares overlap each other considerably. I just cannot help wondering why the guys who develop these molecular modeling softwares have not met together and defined a "standard". This standard could be a uniformed but expandable interface or framework, which at least covers all the "basic" elements of molecular modeling that have already been well-established (such as how to manipulate the molecule, how to color and display the molecule, how to perform minimization, MC and MD, and etc). I am sure there is no technical problem to do so. Take the computer industry as an example. If they had not had such a standard at the very beginning (proposed by IBM, right?), maybe today we are using dozens of different style computers. That would be a chao! Take MicroSoft as another example. Although they make too much money, :-) they have done an excellent job to help "unifying" the interface of most current softwares. Therefore a software seems less confusing when we try to use it for the first time. So if such a "standard" for molecular modeling programs does exist, it is good for the users, because they will complain less; it is also good for the programmers, because they will be able to concentrate on developing new algorithms rather than re-inventing the wheel; and I believe it is also good for the sellers, because the molecular modeling softwares can become more popular in this way. Any comment? Best wishes, ------------------------------------------------------------------------ | Dr. Renxiao Wang | ------------------------------------------------------------------------ | Department of Chemistry and Biochemistry | 3281 Sawtelle Blvd. #104 | | University of California Los Angeles | Los Angeles, CA90066 | | Los Angeles, CA 90024 | U.S.A | | Phone: 310-8250269 (Lab) | Phone: 310-3904638 (Home) | ------------------------------------------------------------------------ | E-mail: renxiao@chem.ucla.edu | | WWW: http://zimbu.chem.ucla.edu/~arthur/ | ------------------------------------------------------------------------