From sender@chemdc1.tau.ac.il Mon Mar 8 16:53:17 1993 From: sender@chemdc1.tau.ac.il (Senderowitz Hanoch) Message-Id: <9303081853.AA06296@chemdc1.tau.ac.il> Subject: MO program To: CHEMISTRY@ccl.net Date: Mon, 8 Mar 93 16:53:17 GMT-2:00 Hi everyone I am looking for a semi-empiric program for an IBM-PC (mainly for teaching purposes). Can someone help? Thanks in advance, Hanoch Senderowitz From crawdad@xerxes.ccqc.uga.edu Mon Mar 8 06:11:22 1993 From: crawdad@xerxes.ccqc.uga.edu (Daniel Crawford) Message-Id: <9303081611.AA26282@xerxes.ccqc.uga.edu> Subject: Summer Undergraduate Research Fellowships To: CHEMISTRY%ccl.net@athena.cs.uga.edu Date: Mon, 8 Mar 1993 11:11:22 -0500 (EST) The University of Georgia CENTER FOR COMPUTATIONAL QUANTUM CHEMISTRY Summer Research Fellowships for Undergraduates LOCATION: The Center for Computational Quantum Chemistry, The University of Georgia in Athens, Georgia. DIRECTOR: Dr. Henry F. Schaefer, III. RESEARCH: Each Summer Research Fellow will conduct an independent research project under the guidance of a Senior Scientist and will receive adequate training (lectures and computer workshops) in molecular quantum mechanics and spectroscopy. Research at the CCQC involves the use and development of state-of-the-art theoretical methods to describe the electronic structure of molecules. A wide variety of chemical problems have been examined using _ab initio_ methods such as Self-Consistent Field, Configuration Interaction, and Coupled Cluster. Some examples include: (1) silicon analogs of common hydrocarbon compounds; (2) potential energy hypersurfaces governing elementary gas-phase chemical reactions; (3) problems in physical organic chemistry, including carbenes and biradicals; (4) hydrogen-bonded systems. QUALIFICATIONS: Applicants should have completed their junior undergraduate year and have outstanding academic credentials. Successful candidates invariably have an interest in pursuing Ph.D. studies in theoretical physical chemistry in the United States. STIPENDS: $1300 per month for a 10-12 week period. Up to $400 in travel assistance will be provided. APPLICATION DEADLINE: April 1, 1993 Send Resume, Academic Transcript and Two Letters of Reference to: T. Daniel Crawford Center for Computational Quantum Chemistry The University of Georgia Athens, Georgia 30602-2556 Note: Resumes will be accepted via E-mail; transcripts and letters of reference must be sent via U.S. mail. For e-mail replys and further information, write to: crawdadxerxes.ccqc.uga.edu From h.rzepa@ic.ac.uk Mon Mar 8 17:19:23 1993 Message-Id: <9303081719.AA17302@cscmgb.cc.ic.ac.uk> Date: Mon, 8 Mar 1993 17:19:23 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Navigable Quicktime Movies Has anyone seen any "navigable" quicktime movies for chemistry? By navigable, I mean a still image that can be rotated in any of several dimensions by appropriate mouse clicks. Useful for rotating molecules, proteins etc. I am particularly interested in any applications that might produce such movies. For example Chem3D produces an animatable movie, but not a navigable one. The programs distributed with Protein Science (KineMage) are essentially navigable images, but not in QT format! AVS has a QT movie generator which we use, but this is for animated rather than navigable images (and no compression, hence >50 Mbyte files are not unusual prior to compression). Any software developer out there interested? Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From bak@isadora.albany.edu Mon Mar 8 07:46:56 1993 From: bak@isadora.albany.edu (Brian A. Kell) Message-Id: <9303081746.AA09246@isadora.albany.edu> Subject: Re: PDB subdir organization? To: MARYJO@northeastern.edu Date: Mon, 8 Mar 93 12:46:56 EST MARYJO@northeastern.edu writes: > Does anyone know how to determine which tape (subdirectory) > a given file is located in, without looking through all of > them? If you know the pdb abbreviation for your protein, then you can easily find it using unix wildcards. For example, try: ftp> ls tape*/*hhb* to get a listing of all "hhb" files (deoxy hemoglobin). You can use the same technique to "get" files, but you must use "mget" when you have wildcards. For example: ftp> mget tape*/*hhb* ------------------------------------------------------------------ Brian A. Kell Applications Support Specialist bak@biosym.com Biosym Technologies, Inc. Disclaimer: The above comments are my own. ------------------------------------------------------------------ From bak@isadora.albany.edu Mon Mar 8 08:05:47 1993 From: bak@isadora.albany.edu (Brian A. Kell) Message-Id: <9303081805.AA09495@isadora.albany.edu> Subject: Re: ALANINE MINIMIZATION To: mbu!ss@vigyan.ernet.in Date: Mon, 8 Mar 93 13:05:47 EST vigyan.ernet.in!mbu!ss writes: > > hi > i have been trying to minimize the smalllest chiral > amino acid - alanine, using biosym's cvff force field. > but try as i may > the torsion angle N-Ca-C'-O minimizes far away from > planarity. in crystal structures, one finds values around -20 or > +10. but never too far from planarity > > any clues why ??? > > stephen suresh > molecular biophysics unit > indian instt. of science > india Is it possible that you are looking at the wrong bond? The peptide bond, which should remain close to planar, is the N-C bond, not the C-C bond that you specified in your e-mail. If you are just minimizing a single alanine, then you don't have a peptide bond present. ------------------------------------------------------------------ Brian A. Kell Applications Support Specialist bak@biosym.com Biosym Technologies, Inc. Disclaimer: The above comments are my own. ------------------------------------------------------------------ From crawdad@dcs.uga.edu Mon Mar 8 10:40:52 1993 Date: Mon, 8 Mar 1993 15:40:52 -0500 From: Daniel Crawford Message-Id: <199303082040.AA11736@sg.dcs.uga.edu> To: CHEMISTRY@ccl.net Subject: Erratum: Summer Undergraduate Research Fellowships The University of Georgia CENTER FOR COMPUTATIONAL QUANTUM CHEMISTRY Please note that the correct e-mail address should read: crawdad@xerxes.ccqc.uga.edu