GALAMOST: GPU-accelerated large-scale molecular simulation toolkit
文献类型：期刊论文
| 作者 | Zhu, You-Liang1; Liu, Hong1; Li, Zhan-Wei2; Qian, Hu-Jun1; Milano, Giuseppe3,4; Lu, Zhong-Yuan1 |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2013-09-30 |
| 卷号 | 34期号:25页码:2197-2211 |
| 关键词 | Polymers Md Gpu Anisotropic Particles Polymerization |
| ISSN号 | 0192-8651 |
| DOI | 10.1002/jcc.23365 |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000323209500008 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/46985]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhu, You-Liang |
| 作者单位 | 1.Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China 3.Univ Salerno, Dipartimento Chim & Biol, I-84084 Fisciano, SA, Italy 4.Univ Salerno, NANOMATES, Res Ctr NANOMAt & nanoTEchnol, I-84084 Fisciano, SA, Italy |
| 推荐引用方式 GB/T 7714 | Zhu, You-Liang,Liu, Hong,Li, Zhan-Wei,et al. GALAMOST: GPU-accelerated large-scale molecular simulation toolkit[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2013,34(25):2197-2211. |
| APA | Zhu, You-Liang,Liu, Hong,Li, Zhan-Wei,Qian, Hu-Jun,Milano, Giuseppe,&Lu, Zhong-Yuan.(2013).GALAMOST: GPU-accelerated large-scale molecular simulation toolkit.JOURNAL OF COMPUTATIONAL CHEMISTRY,34(25),2197-2211. |
| MLA | Zhu, You-Liang,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：化学研究所
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