![]() DOCK 6: Combining techniques to model RNA-small molecule complexes. Design and evaluation of the GeMTC framework for GPU-enabled many task computing. Practically useful: what the Rosetta protein modeling suite can do for you. Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD. Gromacs 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation. Scioto: A framework for global-view task parallelism. Automated scientific software scripting with SWIG. Compiler techniques for massively scalable implicit task parallelism. Adaptive multilevel splitting in molecular dynamics simulations. This integration is achieved without modifying or recompiling either program since the Turbine execution engine is itself based on Tcl and is dynamically loaded by the interpreter, as is the platform-specific MPI library on which it depends. We now demonstrate the integration of the Swift/T high-performance parallel scripting language to enable high-level data flow programming in NAMD and VMD. NAMD users can implement or extend simulation protocols and multiple-copy algorithms that execute unmodified on any supercomputer without the need to recompile NAMD. Vmd moviemaker movie#VMD users can implement or extend parallel trajectory analysis and movie rendering on thousands of nodes of Blue Waters. The two programs together have over 200,000 users who have enjoyed for nearly two decades the stability and flexibility provided by Tcl. Introduced in 1990, Tcl has been the foundation of the scripting interface of the popular biomolecular visualization and analysis program VMD since 1995 and was extended to the parallel molecular dynamics program NAMD in 1999. Tcl is the original embeddable dynamic language. ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |