Efficient nonbonded interactions for molecular dynamics on a graphics processing unit
نویسندگان
چکیده
منابع مشابه
Accelerating Molecular Dynamics Simulation Using Graphics Processing Unit
We have developed CUDA-enabled version of a general purpose molecular dynamics simulation code for GPU. Implementation details including parallelization scheme and performance optimization are described. Here we have focused on the non-bonded force calculation because it is most time consuming part in molecular dynamics simulation. Timing results using CUDA-enabled and CPU versions were obtaine...
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Susan M. Mniszewski, CCS-3; Anders Niklasson, Ed Sanville, Marc J. Cawkwell, T-1 The performance of quantum-based molecular dynamics (MD) simulations using the LANL-developed code LATTE is limited by the time required to compute the density matrix at each time step. The density matrix has been computed historically via the diagonalization of the Hamiltonian matrix. We have investigated the perf...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2009
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.21413