From owner-chemistry@ccl.net Fri May 17 00:53:26 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id AAA09368; Fri, 17 May 1996 00:18:18 -0400 (EDT) Received: from timbuk.cray.com for cpsosa@cray.com by bedrock.ccl.net (8.7.1/950822.1) id AAA06970; Fri, 17 May 1996 00:18:18 -0400 (EDT) Received: from ironwood.cray.com (root@ironwood-fddi.cray.com [128.162.21.36]) by timbuk.cray.com (8.7.5/CRI-gate-8-2.11) with SMTP id XAA29263 for ; Thu, 16 May 1996 23:18:12 -0500 (CDT) Received: from cherry.cray.com (cpsosa@cherry-fddi [128.162.21.49]) by ironwood.cray.com (8.6.12/CRI-ccm_serv-8-2.8) with ESMTP id XAA03751 for ; Thu, 16 May 1996 23:18:11 -0500 From: "Carlos P. Sosa" Received: by cherry.cray.com (8.6.12/btd-b3) id XAA27483; Thu, 16 May 1996 23:18:09 -0500 Message-Id: <199605170418.XAA27483@cherry.cray.com> Date: Thu, 16 May 1996 23:18:09 -0500 To: chemistry@ccl.net Subject: G: Gaussian workshop X-Mailer: [XMailTool v3.1.2] Centre de Supercomputacio de Catalunya announces a Gaussian Workshop INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: May 30 - 31 Location: Centre de Supercomputacio de Catalunya ( CESCA ) Instructors: Prof. Michael Robb King's College London Dr. Carlos Sosa Cray Research Prof. Juan J. Novoa Universitat de Barcelona Dr. Alicia Martinez CESCA Dr. Jose L. Andres Universitat de Girona For more information: http://www.cray.com/PUBLIC/APPS/SERVICES/CHEMISTRY/gaussian.html From owner-chemistry@ccl.net Fri May 17 06:53:30 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA12415; Fri, 17 May 1996 06:24:02 -0400 (EDT) Received: from ursa.cus.cam.ac.uk for dkwm2@cus.cam.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id GAA08811; Fri, 17 May 1996 06:24:01 -0400 (EDT) Received: from apus.cus.cam.ac.uk [131.111.8.2] (ident = root) by ursa.cus.cam.ac.uk with smtp (Smail-3.1.29.0 #77) id m0uKMhO-00011dC; Fri, 17 May 96 11:23 BST Received: by apus.cus.cam.ac.uk (Smail-3.1.29.0 #36) id m0uKMhN-00033yC; Fri, 17 May 96 11:23 BST Sender: dkwm2@cus.cam.ac.uk (D.K.W. Mok) Date: Fri, 17 May 1996 11:23:53 +0100 (BST) From: Daniel Mok X-Sender: dkwm2@apus.cus.cam.ac.uk To: Computational-Chemistry list Subject: Solid State calculation. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I would like to know is there any free package available to calculate the electronic structure of a solid/crystal using Density Functional Theory? Daniel ******************************************************************************** * Daniel K.W. Mok * * E-Mail: dkwm2@cam.ac.uk Phone: 01223-336423 * * Office: Dept. of Chemistry, University of Cambridge Fax : 01223-336362 * * Lensfield Rd., Cambridge CB2 1EW, UK. * ******************************************************************************** From rochus@felix.anorg.chemie.tu-muenchen.de Fri May 17 07:53:31 1996 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.7.1/950822.1) id HAA12575; Fri, 17 May 1996 07:03:06 -0400 (EDT) Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net id NAA23578; Fri, 17 May 1996 13:02:45 +0200 From: "Rochus Schmid" Message-Id: <9605171302.ZM23576@felix> Date: Fri, 17 May 1996 13:02:45 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary: processing HPGL-files Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, Recently I've posted the following question: On May 8, 2:17pm, Rochus Schmid wrote: > Subject: CCL:processing of HPGL-files > Dear Netters, > > I have a question which is (in my eyes) related to CC: > How to get nice pictures of calculated molecules? > > I usually use SCHAKAL to produce HPGL-plots. After that I label these plots and > plug in some bond distances or so. This can be done nicely on the PC with Word > for Windows. My problem is: I would like to do that on the workstation. > > My question is: > Is there any free software (UNIX) to manipulate HPGL-files or some fileformat > HPGL can be converted into (e.g. SGI-showcase) to process it? > Or is there any alternative to SCHAKAL? > How do you prepare the artwork for publications? > > I would be happy about every suggestion. > Thank you in advance. > > Best greatings, > > Rochus > >-- End of excerpt from Rochus Schmid I've got a lot of answers. Thanks to (in order of appearance): Konrad Hinsen, Frank Herrmann, Lutz Ackermann (schoenen Gruss aus Muenchen), Joerg Hill, Bernhard Eck, Eberhard von Kitzing, and Arne Elofsson. In summary, most of them suggested to convert to PS or EPS by a converting program or to produce the pictures with a molecular viewer directly in PS-format. molecular viewers (excerpt from Frank Herrmann): postscript output: xmol (good for small molecules) rasmol (good for bigger molecules) moil-view (sgi) no postscript output: flex vmd (sgi, raytracer output) converter: hpgl2ps hp2xx -> cad,em,epic,eps,hpgl,img,mf,pbm,pcl,pcx,rgip,pre I think, this is essentially the content of the replies. There where also the suggestions to use either CorrelDraw for UNIX or Photoshop on the Mac to process Pixel-Graphics (GIF or so). However, I wanted to keep the vector-graphic produced by SCHAKAL, which is more intuitive (in my eyes), than the rendered pictures (sorry, that's just my opinion). I think, the conversion to PS or a Bitmap is a dead end, since it is very hard to put labels or bond length into the picture after that :-( Fortunately, someone here at my university pointed me to xfig . He wrote a converter from hpgl to the fig-format ;-). The results a very promising. With the transfig (fig2dev) the processed file is converted to PS and printed. Hope this helps (someone). Greetings, Rochus -- ******************************************************************************** Rochus Schmid Technische Universitaet Muenchen Tel. ++49 89 3209 3140 Anorganisch Chemisches Institut 1 Fax. ++49 89 3209 3473 Prof. W. A. Herrmann E-mail: Lichtenbergstrasse 4 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ******************************************************************************** From owner-chemistry@ccl.net Fri May 17 11:53:34 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id LAA15397; Fri, 17 May 1996 11:02:38 -0400 (EDT) Received: from valdivia.uca.uach.cl for raperez@valdivia.uca.uach.cl by bedrock.ccl.net (8.7.1/950822.1) id LAA11517; Fri, 17 May 1996 11:02:28 -0400 (EDT) Received: by valdivia.uca.uach.cl (AIX 3.2/UCB 5.64/4.03) id AA04234; Fri, 17 May 1996 11:01:01 -0400 Date: Fri, 17 May 1996 11:01:00 -0400 (EDT) From: "Dr. Ramiro Arratia Perez" Subject: HP850C driver for SGI To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am looking for a gopher or web site where I can get an HP850C driver for SGI-Indy workstations.. Many thanks beforehand, T Ramiro Arratia-Perez Instituto de Quimica Universidad Austral de Chile Valdivia Chile FAX (56)63-221599 e-mail: raperez@valdivia.uca.uach.cl From rochus@felix.anorg.chemie.tu-muenchen.de Fri May 17 12:20:11 1996 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.7.1/950822.1) id LAA15502; Fri, 17 May 1996 11:21:57 -0400 (EDT) Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net id RAA25612; Fri, 17 May 1996 17:21:50 +0200 From: "Rochus Schmid" Message-Id: <9605171721.ZM25610@felix> Date: Fri, 17 May 1996 17:21:49 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: cff91/ Benzene Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, Does anyone of you know about a reference or has someone personal experience concerning the quality of the cff91-forcefield to describe various properties of Benzene: - vdW Dimers (structures and bonding energies) - liquid structure (density, CC-rdf ...) - energy of evaporation - crystal structure I have a number of exp. ref. and ref. concerning other forcefields. Among them: Schlag et al., JACS 1994, 116, 3500. (ab initio) Pettersson, Liljefors, J. Comput. Chem. 1987, 8, 1139. (MM2/MMP2) Allinger, Lii, J. Comput. Chem. 1987, 8, 1146. (MM3) Jorgensen, Severance, JACS 1990, 112, 4768. (OPLS-type) I would like to know if someone has studied the performance of cff91. Maybe the Biosym (now MSI) people have done it when parametrizing? Thanks in advance. Rochus -- ******************************************************************************** Rochus Schmid Technische Universitaet Muenchen Tel. ++49 89 3209 3140 Anorganisch Chemisches Institut 1 Fax. ++49 89 3209 3473 Prof. W. A. Herrmann E-mail: Lichtenbergstrasse 4 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ******************************************************************************** From VARNAI@ch.bme.hu Fri May 17 13:53:34 1996 Received: from ns.bme.hu for VARNAI@ch.bme.hu by www.ccl.net (8.7.1/950822.1) id NAA17377; Fri, 17 May 1996 13:01:31 -0400 (EDT) Received: from ch.bme.hu (ch.bme.hu [152.66.64.1]) by ns.bme.hu (8.7.5/8.7.3) with ESMTP id TAA12929 for ; Fri, 17 May 1996 19:01:16 +0200 (MET DST) Received: from CH/TEMPQ by ch.bme.hu (Mercury 1.21); 17 May 96 18:58:58 +1100 Received: from TEMPQ by CH (Mercury 1.21); 17 May 96 18:58:38 +1100 From: "Varnai Peter" To: chemistry@www.ccl.net Date: Fri, 17 May 1996 18:58:28 GMT+100 Subject: MM Ca2+ parameter X-Confirm-Reading-To: "Varnai Peter" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <1D732441D5@ch.bme.hu> Dear CCL-ers, One of my colleague asked me if I knew about MM force-field parameters for Ca2+. He would like to integrate these parameters to Macromodel 5.0. He is also inetersted in about results, experiences, so any references are much appreciated. As I couldn't find anything in the archives I ask your help. ***Please answer him directly to EFX@oct.bme.hu *** Thank you. Peter Varnai From owner-chemistry@ccl.net Fri May 17 14:53:34 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA18214; Fri, 17 May 1996 14:41:28 -0400 (EDT) Received: from ns.DKFZ-Heidelberg.de for tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de by bedrock.ccl.net (8.7.1/950822.1) id OAA14627; Fri, 17 May 1996 14:41:21 -0400 (EDT) Received: from mbp-sgi7.inet.dkfz-heidelberg.de (mbp-sgi7.inet.dkfz-heidelberg.de [193.174.48.96]) by ns.DKFZ-Heidelberg.de (8.7.3/DKFZ-8.6.4) with ESMTP id UAA15914 for ; Fri, 17 May 1996 20:38:09 +0200 (MET DST) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id UAA04806 for chemistry@ccl.net; Fri, 17 May 1996 20:38:08 +0200 From: "Emadeddin Tajkhorshid" Message-Id: <9605172038.ZM4804@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Fri, 17 May 1996 20:38:07 -0600 Reply-To: E.tajkhorshid@dkfz-heidelberg.de X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: Bacteriorhodopsin and trans retinal ? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers I wonder if somebody knows or has heard about a 3D model of bacteriorhodopsin with TRANS form of retinal in it (Special interest in hydrated models). Please send the responses directly to my address. I will summarize the results, if any, and send them to the net. Thanx emad -- E. Tajkhorshid German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 P.O.Box 101949 Email: E.Tajkhorshid@dkfz-heidelberg.de 69009 Heidelberg, FRG ********************************************************************** * It is nice to be important, but it is more important to be nice! * ********************************************************************** From owner-chemistry@ccl.net Fri May 17 15:02:41 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA18253; Fri, 17 May 1996 14:52:30 -0400 (EDT) Received: from scripps.edu for rickr@scripps.edu by bedrock.ccl.net (8.7.1/950822.1) id OAA14749; Fri, 17 May 1996 14:52:26 -0400 (EDT) Received: from aries.scripps.edu by scripps.edu (5.61/1.34) id AA07773; Fri, 17 May 96 11:52:18 -0700 Received: by aries.Scripps.EDU (4.1/SMI-4.1) id AA20186; Fri, 17 May 96 11:52:15 PDT Date: Fri, 17 May 96 11:52:15 PDT From: rickr@scripps.edu (Rick Ross) Message-Id: <9605171852.AA20186@aries.Scripps.EDU> To: chemistry@ccl.net Subject: Ind_App_Comp_Chem_Call_for_Papers Call for Papers Industrial Applications of Computational Chemistry 1997 Spring National American Chemical Society Meeting Computers in Chemistry Division April 13-18, 1997 San Francisco, California Papers sought in all areas including applications such as catalysis, chemicals, coatings, engineering and/or theoretical chemical aspects of process design and modeling, glass, lubricants, petroleum, polymers, and other materials-orientated areas. Please send abstract (on ACS form) or initial note of interest with title/subject area to: Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland Boulevard, Wickliffe, OH 44092-2298; email: chaka@lubrizol.com. or Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; email: rbross@ppg.com. Abstracts due on official ACS forms no later than October 25, 1996. From owner-chemistry@ccl.net Fri May 17 15:10:07 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA17714; Fri, 17 May 1996 14:02:53 -0400 (EDT) Received: from po9.andrew.cmu.edu for mm6n+@andrew.cmu.edu by bedrock.ccl.net (8.7.1/950822.1) id OAA13965; Fri, 17 May 1996 14:02:45 -0400 (EDT) Received: (from postman@localhost) by po9.andrew.cmu.edu (8.7.5/8.7.3) id OAA08794 for chemistry@ccl.net; Fri, 17 May 1996 14:02:42 -0400 Received: via switchmail; Fri, 17 May 1996 14:02:41 -0400 (EDT) Received: from unix21.andrew.cmu.edu via qmail ID ; Fri, 17 May 1996 14:01:41 -0400 (EDT) Received: from unix21.andrew.cmu.edu via qmail ID ; Fri, 17 May 1996 14:01:40 -0400 (EDT) Received: from mms.4.60.Jan.26.1995.18.43.47.sun4c.411.EzMail.2.0.CUILIB.3.45.SNAP.NOT.LINKED.unix21.andrew.cmu.edu.sun4c.411 via MS.5.6.unix21.andrew.cmu.edu.sun4c_411; Fri, 17 May 1996 14:01:40 -0400 (EDT) Message-ID: Date: Fri, 17 May 1996 14:01:40 -0400 (EDT) From: Marcella Madrid To: chemistry@ccl.net Subject: CCL:sequence analysis workshops offered at the PSC NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOPS FOR BIOMEDICAL RESEARCHERS PITTSBURGH SUPERCOMPUTING CENTER Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu The following two Sequence Analysis workshops will be offered this summer: *********NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS: June 9-14.************** Emphasis will be on alignment of and pattern extraction from multiple sequences. Topics to be discussed include Comparing and aligning sequences Identifying informative patterns in a set of sequences Using extracted informative patterns to identify related sequences. Leaders are: Dr. Gary Churchill, Cornell University; Dr. Michael Gribskov, San Diego Supercomputer Center and Dr. Hugh B. Nicholas Jr., Pittsburgh Supercomputing Center. Financial Information: A limited number of grants to cover travel and/or hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Complimentary breakfast and lunches will be provided. APPLICATION DEADLINE: May 17, 1996. *****ADVANCED NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS: August 25-28.****** Open to researchers who have previously attended one of the PSC's annual "Nucleic Acid and Protein Sequence Analysis" workshops or who have appreciable experience with computerized sequence analysis. The workshop will build on previous experience to teach techniques for analyzing families and superfamilies of genes and proteins. Leaders are: Dr Stephen H. Bryant, National Center for Biotechnology Information, National Library of Medicine Dr. Michael Gribskov, San Diego Supercomputer Center and Dr. Hugh B. Nicholas Jr., Pittsburgh Supercomputing Center. Financial Information : Hotel accommodations during the workshop for researchers affiliated with U.S. academic institutions will be paid by our NIH grant. Complimentary breakfast and lunches will also be provided. There is NO REGISTRATION FEE for this workshop. All other costs incurred in attending (travel, other meals, etc.) are the responsibility of the individual participant. APPLICATION DEADLINE: July 10, 1996. ********** PITTSBURGH SUPERCOMPUTING CENTER WORKSHOPS FOR BIOMEDICAL RESEARCHERS APPLICATION Workshop I am interested in attending:_______________________________________ Name: ______________________________________________________________ Affiliation: ______________________________________________________________ Address: ______________________________________________________________ (Business) ______________________________________________________________ ______________________________________________________________ (Home) ______________________________________________________________ Telephone: ____________________________ ____________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:_________________ Electronic Mail Address:_____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_______________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. From owner-chemistry@ccl.net Fri May 17 19:53:38 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id TAA19946; Fri, 17 May 1996 19:47:28 -0400 (EDT) Received: from gatekeeper.tripos.com for vandyke@xhost5.tripos.com by bedrock.ccl.net (8.7.1/950822.1) id TAA19062; Fri, 17 May 1996 19:47:21 -0400 (EDT) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id SAA13783 for ; Fri, 17 May 1996 18:47:29 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma013779; Fri May 17 18:47:16 1996 Received: from rigel.tripos (xhost5.tripos.com [192.160.145.150]) by tripos.tripos.com (8.6.12/8.6.12) with ESMTP id SAA16232 for ; Fri, 17 May 1996 18:46:38 -0500 Received: by rigel.tripos (940816.SGI.8.6.9/5.6) id XAA12752; Fri, 17 May 1996 23:46:41 GMT Date: Fri, 17 May 1996 23:46:41 GMT From: vandyke@xhost5.tripos.com (Chris Van Dyke) Message-Id: <199605172346.XAA12752@rigel.tripos> To: CHEMISTRY@ccl.net Subject: SPL archive Tripos now maintains a SYBYL Programming Language (SPL) archive on its Web page. SYBYL users are invited to peruse examples of SPL scripts from fellow scientists, and are encouraged to submit scripts to the archive for use by others. Visit the Tripos Web Site at http://www.tripos.com The SPL archive is located under the Support & Training listings. Instructions for submission of scripts to the archive are also given here. Chris Van Dyke, Ph.D. Scientific Training Coordinator Tripos, Inc. From owner-chemistry@ccl.net Fri May 17 22:53:38 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id WAA20636; Fri, 17 May 1996 22:01:44 -0400 (EDT) Received: from donald.hanhyo.co.kr for pakman@donald.hanhyo.co.kr by bedrock.ccl.net (8.7.1/950822.1) id WAA19500; Fri, 17 May 1996 22:01:34 -0400 (EDT) Received: by donald.hanhyo.co.kr (940816.SGI.8.6.9/930416.SGI) id KAA28691; Sat, 18 May 1996 10:57:35 +0900 From: "Sang Soo Pak" Message-Id: <9605181057.ZM28689@donald.hanhyo.co.kr> Date: Sat, 18 May 1996 10:57:35 +0000 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@ccl.net Subject: CCL:ChemSite, Educational Modeling Software for PC Cc: sspak@donald.hanhyo.co.kr Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netter, I've come across a neat PC program called ChemSite by Pyramid Learning LLC (pyramidl@netcom.com). It does everything from sketcher/3D converter, mechanics, dynamics, to ligand docking and of course fancy graphics. All these for list price of $149.99. Probably there is big discount for academics. It runs on Windows or Windows95. Contact Pryamid Learning LLC at pyramidl@netcom.com or it's author Professor David Michael at michael@chemistry.ucsc.edu to find out more -- Sang Soo Pak Molecular Design Laboratory Hanhyo Institute of Technology Hanhyo Institute of Technology Kukje Center Building, 22th Floor San 6, Daeya-Dong, Shihung-Shi, 191 Hankang-Ro 2 Ka, Yongsan-Ku Kyungki-Do, 429-010, Korea Seoul, 140-702, Korea Tel: +82-32-691-2955 Tel: +82-2-791-1701 Fax: +82-32-692-0415 Fax: +82-2-791-1705 e-mail: sspak@donald.hanhyo.co.kr Web: http://www.hanhyo.co.kr