NAMD 2.0b2 Release
Fri, 16 Oct 1998 The Theoretical Biophysics Group at the University of Illinois is proud to announce the public release of a new version of the parallel molecular dynamics simulation program NAMD. NAMD2 is a major improvement over its predecessor, NAMD 1.5, in both computation speed and simulation features. This release is a binary-only beta version of NAMD2. It has already received extensive testing inside our group, but we still have some additional testing and code cleanup before releasing the source. Nevertheless, we believe it to be stable, and think you will find it a significant improvement over NAMD 1.5. NAMD2 binaries for Linux, HP-UX, Solaris, SGI Origin and the T3E are available at ftp://ftp.ks.uiuc.edu/pub/mdscope/namd2/bin/. For more information see http://www.ks.uiuc.edu/Research/namd/Namd2.html and direct questions or comments to namd@ks.uiuc.edu. ---------------------------------------------------------------------- NAMD 2.0 New Features - Supports periodic and non-periodic MD simulations. - Can use DPME for full electrostatics for periodic simulations, and DPMTA for non-periodic simulations. Cutoff simulations are also supported. - Triple timestepping. - Rigid bonds to hydrogen atoms. - Fixed atoms (Atoms which are constrained not to move do not have forces calculated for them). - Berendsen and Langevin piston constant pressure methods. - Steered Molecular Dynamics (SMD). ---------------------------------------------------------------------- Problems? For problems or questions, send email to namd@ks.uiuc.edu. If you think you have found a bug, please include what machine you are running on, and, if possible, a dump of the program output and/or a copy of your input files. As a beta release, we expect you will find a few rough edges in the program or documentation. Your feedback will help us to fix these. ---------------------------------------------------------------------- NAMD2 Known Deficiencies - NAMD2 will currently not run if the number of processors exceeds the number of patches in the system. This typically only results when you use a large number of processors and a large cutoff. - Do not use constant-pressure with multiple timestepping or rigid bonds. - DPME has not yet received extensive testing. - NAMD2 requires the X-PLOR package to produce the .psf and .par input files. If you don't have X-PLOR, you probably can't use NAMD2 yet. See http://xplor.csb.yale.edu/xplor-info/xplor-info.html for information. ----------------------------------------------------------------------
