A Parallelization Scheme for New DPD-B Thermostats

A Parallelization Scheme for New DPD-B Thermostats

This paper presents the MPI parallelization of a new algorithm—DPD-B thermostat—for molecular dynamics simulations. The presented results are using Martini Coarse Grained Water System. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running t...

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Veröffentlicht in:Journal of atomic and molecular physics 2013-01, Vol.2013 (2013), p.1-6
Hauptverfasser: Moga, S. A., Dragoi, G., Hadar, A., Goga, N.
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Atoms & subatomic particles
Computation
Computer simulation
Consumption
Molecular dynamics
Molecular physics
Parallel processing
Running
Simulation
Temperature
Thermostats
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Beschreibung
Zusammenfassung:This paper presents the MPI parallelization of a new algorithm—DPD-B thermostat—for molecular dynamics simulations. The presented results are using Martini Coarse Grained Water System. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running time varies from days to weeks and even months. Therefore, parallelization is one solution for reducing the execution time. The paper describes the new algorithm, the main characteristics of the MPI parallelization of the new algorithm, and the simulation performances.
ISSN:2314-8039
2314-8020
DOI:10.1155/2013/579696