Particle-Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulations
نویسندگان
چکیده
The parallel implementation of a molecular dynamics code suitable for simulationof general molecular systems using spatial{decomposition methods is discussed. Long-range Coulombic forces are computed using a particle-mesh Ewald (PPPM) technique. A multiple{timescale integration method known as rRESPA is also used to improve the computational eeciency. The load{balancing and interprocessor communication issues that arise from implementing PPPM and rRESPA within a spatial{decomposition framework are highlighted. Some performance numbers for large{scale biomembrane simulations on a Intel Paragon are given.
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تاریخ انتشار 1997