>From dobler@psc.edu Tue Jun 3 09:55 EDT 1997 Received: from pscuxa.psc.edu for dobler@psc.edu by www.ccl.net (8.8.3/950822.1) id JAA28683; Tue, 3 Jun 1997 09:55:37 -0400 (EDT) Received: (from dobler@localhost) by pscuxa.psc.edu (8.8.5/8.8.2) id JAA17015; Tue, 3 Jun 1997 09:55:36 -0400 Date: Tue, 3 Jun 1997 09:55:35 -0400 (EDT) From: Stephanie Dobler To: chemistry-request@www.ccl.net Subject: 97.07.27 Parallel Processing on CRAY MPP Systems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII http://www.psc.edu/training/MPP_Jul_97/welcome.html Pittsburgh Supercomputing Center Supercomputing Techniques: Parallel Processing on CRAY MPP Systems July 28-31, 1997 ------------------------------------------------------------------- REGISTRATION DEADLINE: June 30, 1997 ------------------------------------------------------------------- PURPOSE: The purpose of this three and a half day workshop is to introduce participants to parallel processing on the CRAY T3E and explore more advanced topics, including performance monitoring and optimization techniques. AGENDA: The first two days of this workshop have been designed to introduce participants to PSC's supercomputing environment, compiling, debugging, job submission, and parallel programming concepts. Participants will learn to write parallel code using message passing calls. The third and fourth days are designed to cover more advanced topics, including advanced parallel programming techniques, how to monitor code performance and optimization strategies. There will also be presentations on scientific applications which have been parallelized. To ensure that participants receive quality training, our workshops incorporate both lectures and extensive hands-on lab sessions. Programming exercises are carefully designed to reinforce concepts and techniques taught in class. Our instructors have strong scientific and technical backgrounds and are available for individual consultation during lab sessions. In addition to the lab exercises, lab time will also be available for participants to optimize their own code with the help and supervision of our instructors. Participants are encouraged to bring their code, but not required. ==> A working knowledge of FORTRAN or C and UNIX are required. ==> Parallel computing experience is not necessary. REGISTRATION FEES: Admission to this training workshop is free to the United States academic community. Interested corporate and government applicants, as well as applicants >from academic institutions outside the United States should contact Kathi Burgard at (412)268-5131 for information on attendance fees. HOUSING AND TRAVEL: Housing and travel are the responsibility of participants, but we will provide information on local hotels at your request. Group rates for local hotels are available on a first-come, first-served basis. REGISTRATION: To register for this workshop, please complete and return the registration form below by June 30, 1997 to: Workshop Application Committee ATTN: Kathi Burgard Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213. You may also apply for this workshop by sending requested information via electronic mail to workshop@psc.edu or via fax to (412/268-5832). For additional online information, please visit the workshop's homepage at http://www.psc.edu/training/MPP_Jul_97/welcome.html ======================================================================== Name: Please circle one: Ms. Mr. Dr. Prof. Department: Univ/Ind/Gov Affiliation: Address: Telephone: W ( ) H( ) Electronic Mail Address: Social Security Number: Citizenship: Are you a PSC user (yes/no)? If yes, please give your PSC username: Academic Standing (please check one): F - Faculty UG - Undergraduate I -Industrial PD - Postdoctorate UR - University Research Staff GV-Government GS - Graduate Student UN - University Non-Research Staff O - Other Please explain why you are interested in attending this workshop and what you hope to gain from it. _______________________________________________________________________ NOTE: THE FOLLOWING TWO QUESTIONS MUST BE COMPLETED FOR THE APPLICATION TO RECEIVE CONSIDERATION. _______________________________________________________________________ 1. Briefly describe your computing background (scalar, vector, and parallel programming experience; platforms; languages): 2. Briefly describe your research interests: Please indicate the workshop for which you are applying: All applicants will be notified of acceptance during the week of July 14. From chpajt@bath.ac.uk Sun Jun 22 20:50:42 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id UAA05626; Sun, 22 Jun 1997 20:35:45 -0400 (EDT) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Mon, 23 Jun 1997 01:35:28 +0100 Date: Mon, 23 Jun 1997 01:35:19 +0100 (BST) From: A J Turner To: chemistry@www.ccl.net Subject: Ref for Connolly sas? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Does anyone know the orriginal ref for Connolly surfaces? Thanks for any help. Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From rryu@netra.nju.edu.cn Sun Jun 22 23:50:46 1997 Received: from netra for rryu@netra.nju.edu.cn by www.ccl.net (8.8.3/950822.1) id WAA06316; Sun, 22 Jun 1997 22:55:19 -0400 (EDT) Received: from biopcs (biopcs.nju.edu.cn) by netra (5.x/SMI-SVR4) id AA05672; Mon, 23 Jun 1997 10:49:56 -0800 Message-Id: <31CCB149.213DFB7D@netra.nju.edu.cn> Date: Sun, 23 Jun 1996 10:51:53 +0800 From: lujun Reply-To: rryu@netra.nju.edu.cn X-Mailer: Mozilla 4.0 [en] (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Force field for heme? X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Does anyone know where to find Amber, CVFF or Sybyl force field files for heme? Thanks for any help. Jun Lu Biochem. Dept. Nanjing University P. R. China