An FPGA Implementation of Reciprocal Sums for SPME

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Provided by: University of Toronto
Topic: Hardware
Format: PDF
Molecular dynamics simulations have become an interesting target for acceleration using Field-Programmable Gate Arrays (FPGAs). Still to be attempted completely in FPGA hardware is the computation of the Coulombic interactions using the Smooth Particle Mesh Ewald (SPME) algorithm. In this paper, the authors describe the design, the implementation, and the verification effort of an FPGA compute engine, named the Reciprocal Sum Compute Engine (RSCE), that calculates the reciprocal space contribution to the electrostatic energy and forces using the SPME algorithm.
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