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 |
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| container_title | Journal of atomic and molecular physics |
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| creator | Moga, S. A. Dragoi, G. Hadar, A. Goga, N. |
| description | 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. |
| doi_str_mv | 10.1155/2013/579696 |
| format | Article |
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A. ; Dragoi, G. ; Hadar, A. ; Goga, N.</creator><contributor>King, George C.</contributor><creatorcontrib>Moga, S. A. ; Dragoi, G. ; Hadar, A. ; Goga, N. ; King, George C.</creatorcontrib><description>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.</description><identifier>ISSN: 2314-8039</identifier><identifier>EISSN: 2314-8020</identifier><identifier>DOI: 10.1155/2013/579696</identifier><language>eng</language><publisher>Cairo, Egypt: Hindawi Puplishing Corporation</publisher><subject>Algorithms ; Atoms & subatomic particles ; Computation ; Computer simulation ; Consumption ; Molecular dynamics ; Molecular physics ; Parallel processing ; Running ; Simulation ; Temperature ; Thermostats</subject><ispartof>Journal of atomic and molecular physics, 2013-01, Vol.2013 (2013), p.1-6</ispartof><rights>Copyright © 2013 S. A. Moga et al.</rights><rights>Copyright © 2013 S. A. Moga et al. S. A. Moga et al. 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| identifier | ISSN: 2314-8039 |
| ispartof | Journal of atomic and molecular physics, 2013-01, Vol.2013 (2013), p.1-6 |
| issn | 2314-8039 2314-8020 |
| language | eng |
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| source | Wiley Online Library (Open Access Collection); Alma/SFX Local Collection |
| subjects | Algorithms Atoms & subatomic particles Computation Computer simulation Consumption Molecular dynamics Molecular physics Parallel processing Running Simulation Temperature Thermostats |
| title | A Parallelization Scheme for New DPD-B Thermostats |
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