论文信息 - Polarizable water models: Vectorization of energy calculations on the CYBER 205

Polarizable water models: Vectorization of energy calculations on the CYBER 205

Abstract A large fraction of the time spent calculating the energy of a configuration of polarizable water molecules is spent calculating the electric field and polarization energy. This paper describes vectorization strategies for such calculations on the CYBER 205. For a cluster of 215 waters and the Lybrand-Kollman model, the vectorized calculation on the CYBER 205 executes at about 47 times VAX 8650 speed, or about 300 times VAX 11/780 speed.

Terry P. Lybrand | James Andrew McCammon | L. D. Pyle | J. C. Sauniere

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