A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics

• Published in: Journal of chemical theory and computation Vol. 6; no. 10; pp. 3058 - 3065
• Main Authors: Jha, Prateek K, Sknepnek, Rastko, Guerrero-García, Guillermo Iván, Olvera de la Cruz, Monica
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.10.2010
• Subjects: Statistical Mechanics

We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald s...