Scalable molecular dynamics on CPU and GPU architectures with NAMD
نویسندگان
چکیده
منابع مشابه
Scalable molecular dynamics with NAMD
NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on low-cost commodity clusters, and also runs on individual desktop and laptop computers. NAMD works with AMBER and CHARMM potential functions, parameters, and file formats. This art...
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dynamics with NAMD on the IBM Blue Gene/L system S. Kumar C. Huang G. Zheng E. Bohm A. Bhatele J. C. Phillips H. Yu L. V. Kalé NAMD (nanoscale molecular dynamics) is a production molecular dynamics (MD) application for biomolecular simulations that include assemblages of proteins, cell membranes, and water molecules. In a biomolecular simulation, the problem size is fixed and a large number of ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0014475