GALAMOST: GPU-accelerated large-scale molecular simulation toolkit
文献类型：期刊论文
| 作者 | Zhu YL ; Liu H ; Li ZW ; Qian HJ ; Milano G ; Lu ZY |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2013 |
| 卷号 | 34期号:25页码:2197-2211 |
| 关键词 | SURFACE-INITIATED POLYMERIZATION GRAPHICS PROCESSING UNITS DYNAMICS SIMULATIONS ORDERED PACKING POTENTIALS ALGORITHMS PARTICLES MODEL POLYSTYRENE CONSTRAINTS |
| ISSN号 | 0192-8651 |
| 通讯作者 | zhu yl |
| 中文摘要 | galamost [graphics processing unit (gpu)-accelerated large-scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of gpus. besides the common features of molecular dynamics (md) packages, it is developed specially for the studies of self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by using some lately developed simulation techniques. to accelerate the simulations, galamost contains a hybrid particle-field md technique where particle-particle interactions are replaced by interactions of particles with density fields. moreover, the numerical potential obtained by bottom-up coarse-graining methods can be implemented in simulations with galamost. by combining these force fields and particle-density coupling method in galamost, the simulations for polymers can be performed with very large system sizes over long simulation time. in addition, galamost encompasses two specific models, that is, a soft anisotropic particle model and a chain-growth polymerization model, by which the hierarchical self-assembly of soft anisotropic particles and the problems related to polymerization can be studied, respectively. the optimized algorithms implemented on the gpu, package characteristics, and benchmarks of galamost are reported in detail. (c) 2013 wiley periodicals, inc. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000323209500008 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49593]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhu YL,Liu H,Li ZW,et al. GALAMOST: GPU-accelerated large-scale molecular simulation toolkit[J]. journal of computational chemistry,2013,34(25):2197-2211. |
| APA | Zhu YL,Liu H,Li ZW,Qian HJ,Milano G,&Lu ZY.(2013).GALAMOST: GPU-accelerated large-scale molecular simulation toolkit.journal of computational chemistry,34(25),2197-2211. |
| MLA | Zhu YL,et al."GALAMOST: GPU-accelerated large-scale molecular simulation toolkit".journal of computational chemistry 34.25(2013):2197-2211. |
入库方式： OAI收割
来源：长春应用化学研究所
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