From chemistry-request@server.ccl.net Tue Sep 19 12:04:41 2000 Received: from havana.ks.uiuc.edu (havana.ks.uiuc.edu [130.126.120.73]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA23771 for ; Tue, 19 Sep 2000 12:04:41 -0400 Received: from verdun.ks.uiuc.edu (verdun.ks.uiuc.edu [130.126.120.129]) by havana.ks.uiuc.edu (8.9.1/8.9.1) with ESMTP id LAA10218 for ; Tue, 19 Sep 2000 11:04:28 -0500 (CDT) Received: from localhost (jim@localhost) by verdun.ks.uiuc.edu (8.9.1b+Sun/8.9.1) with ESMTP id LAA17420 for ; Tue, 19 Sep 2000 11:04:27 -0500 (CDT) X-Authentication-Warning: verdun.ks.uiuc.edu: jim owned process doing -bs Date: Tue, 19 Sep 2000 11:04:27 -0500 (CDT) From: Jim Phillips To: chemistry@server.ccl.net Subject: NAMD 2.2b2 Release Announcement Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, NAMD is compatible with CHARMM and X-PLOR data files. This is the first release with support for Windows NT (98 etc. may work but are untested) so feedback is appreciated. Enjoy and thanks! -Jim +--------------------------------------------------------------------+ | | | NAMD 2.2b2 Release Announcement | | | +--------------------------------------------------------------------+ September 15, 2000 The Theoretical Biophysics Group at the University of Illinois is proud to announce the public release of a new version of NAMD, a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code. NAMD development is supported by the NIH National Center for Research Resources. NAMD 2.2b2 has several advantages over NAMD 2.1: - New ports to the IBM RS/6000 SP and Windows NT. - Parallelized particle mesh Ewald FFT and reciprocal space sum with demonstrated scaling to 128 processors for large systems. - Release binaries contain FFTW (under special license) for better serial performance when using particle mesh Ewald. - Much faster minimizer based on conjugate gradient method, also more stable when dealing with very bad initial contacts. - Improved load balancer with demonstrated scaling to over 1024 processors for large cutoff systems. This is a beta release! Please be on the lookout for bugs, memory leaks, and instabilities of all kinds and report them immediately. NAMD is available from http://www.ks.uiuc.edu/Research/namd/. The Theoretical Biophysics group encourages NAMD users to be closely involved in the development process through reporting bugs, contributing fixes, periodical surveys and via other means. Questions or comments may be directed to namd@ks.uiuc.edu. We are eager to hear from you, and thank you for using our software!