From dave@carbon.chem.csiro.au Fri May 21 11:07:52 1993 Message-Id: <199305210607.AA27115@shark.mel.dit.csiro.au> Date: Fri, 21 May 93 16:07:52 EST From: (Dr.) Dave Winkler Subject: Dates and venue for 5th European QSAR conference 1994 To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net Dear Netters, Does anyone know the dates and venue for the 5th European QSAR conference sometime around July/August 1994? The 4th meeting was held in Strasbourg in October last year. Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" From wojtex@gleto2.gliwice.edu.pl Fri May 21 11:49:22 1993 Date: Fri, 21 May 1993 17:17:54 CET From: wojtex@gleto2.gliwice.edu.pl To: CHEMISTRY@ccl.net Message-Id: <0096CD84.54CB86C0.16968@gleto2.gliwice.edu.pl> Subject: GSAS wanted. Dear Chemnetters. Iam looking for a GSAS package (from Los Alamos). Can anybody help me? Sincerely, Wojtek Szczepankiewicz wojtex@gleto2.gliwice.edu.pl From h8714031@hkuxa.hku.hk Fri May 21 12:48:13 1993 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9305211619.AA28134@hkuxb.hku.hk> Subject: Question on using f function in GAMESS To: chemistry@ccl.net (Computational Chemistry) Date: Sat, 22 May 93 0:19:57 WST Dear Netters, I am using GAMESS (USA version) to perform Ab initio calculations. I want to include f function in the basis sets. In doing the rohf/uhf geometry optimization ,I have try using "optimize" and "trudge" in GAMESS. My job failed with a message saying " f and g function are not implemented in the chosen runtyp". What is the problem? How can I perform calculations with f basis function in GAMESS? Thanks for your attention! K.W.Mok -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Dept. of Chem., University of Hong Kong. From jaeric@mtcamm.monsanto.com Fri May 21 10:00:14 1993 From: Jon A. Erickson Message-Id: <9305212000.AA23315@mtcamm.monsanto.com> Subject: code to search 3D protein structure... To: chemistry@ccl.net Date: Fri, 21 May 93 15:00:14 CDT Dear netters, I am looking for tools/references/methods/any thoughts for finding all occurrences of an arbitrary structural specification (eg. a certain loop in relation to a particular helix) in a protein. Thanx in advance for the help. -- ################################################################ # Jon Erickson e-mail: jaeric@mtcamm.monsanto.com # # Monsanto Company, U3E phone: (314) 694-1511 # # 800 N. Lindbergh Blvd. # # St. Louis MO, 63167 # # # # What is a magician but a practising theorist? # # -- Obi-Wan Kenobi # ################################################################ From feng@sgi.chem.temple.edu Fri May 21 14:44:20 1993 Date: Fri, 21 May 93 18:44:20 -0400 From: feng@sgi.chem.temple.edu (Feng Chen) Message-Id: <9305212244.AA00413@sgi.chem.temple.edu> To: chemistry@ccl.net Subject: help: coordination transformatio Hi, everybody: Can somebody please help me - Is there any program (GUI in better) can do the coordination transfromation ? For example: I want to rotate my molecule and at some orientation I want to get the xyz coordination of each atoms. Any infomation is great help. thank you very much. -- TTTTTTTTTT Feng Chen -- feng@sgi.chem.temple.edu II Tel: (215)204-5899 FAX: (215)204-1532 II II Dept of Chem, Temple Univeristy, Phila, PA 19122 TTTT ----------------------------------------------------------------------