Are Gaming-Enabled Graphic Processing Unit Cards Convenient for Molecular Dynamics Simulation?

Biagini T.; Petrizzelli F.; Truglio M.; Cespa R.; Barbieri A.; Capocefalo D.; Castellana S.; Tevy M.F.; Carella M.; Mazza T.

Abstract

In several fields of research, molecular dynamics simulation techniques are exploited to evaluate the temporal motion of particles constituting water, ions, small molecules, macromolecules, or more complex systems over time. These techniques are considered difficult to setup, computationally demanding and require high specialization and scientific skills. Moreover, they need specialized computing infrastructures to run faster and make the simulation of big systems feasible. Here, we have simulated 3 systems of increasing sizes on scientific-and gaming-enabled graphic processing unit (GPU) cards with Amber, GROMACS, and NAMD and measured their performance accounting also for the market prices of the GPU cards where they were run on.

Más información

Título según WOS: Are Gaming-Enabled Graphic Processing Unit Cards Convenient for Molecular Dynamics Simulation?
Título según SCOPUS: Are Gaming-Enabled Graphic Processing Unit Cards Convenient for Molecular Dynamics Simulation?
Título de la Revista: EVOLUTIONARY BIOINFORMATICS
Volumen: 15
Editorial: SAGE PUBLICATIONS LTD
Fecha de publicación: 2019
Idioma: English
DOI:

10.1177/1176934319850144

Notas: ISI, SCOPUS