GALAMOST: GPU-accelerated large-scale molecular simulation toolkit

	GALAMOST: GPU-accelerated large-scale molecular simulation toolkit
	Zhu YL ; Liu H ; Li ZW ; Qian HJ ; Milano G ; Lu ZY
刊名	journal of computational chemistry
	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
内容类型	期刊论文
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.