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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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并行计算在分子模拟中的应用
DOI: 10.3969/j.issn.1671-7627.2003.01.003, PP. 9-13
Keywords: 并行计算,分子模拟,分子动力学
Abstract:
简要介绍了并行计算机的发展背景,结合网络中心搭建的linuxcluster并行机说明了此类并行机的基本架构.对三款常用的并行分子模拟软件进行了评述,比较了不同架构并行机的运行效率.对其中一款软件在此并行机上进行了实测,并对并行机和分子模拟软件的发展进行了合理的预测.
| [1] | 曾宪文.并行计算机浅说[j].开封大学学报,1998(2):39-40.
|
| [2] | 关晖,吴锤结.湍流直接数值模拟的多重网格并行算法及其并行计算试验[j].固体力学学报,2001.205-210.
|
| [3] | accelrysinc.materialsstudio2.0usermanual[m].sandiego,ca,usa,2001.
|
| [4] | dengk,yangjl,zhuqs.atheoreticalstudyofthecuo3species[j].journalofchemicalphysics,2000,(1):18.doi:10.1063/1.481769.
|
| [5] | houtj,zhull,xuxj.adsorptionanddiffusionofbenzeneinitq-1typezeolite:grandcanonicalmontecarloandmoleculardynamicssimulationstudy[j].journalofphysicalchemistryb,2000,(39):9356-9364.doi:10.1021/jp000460e.
|
| [6] | qiuxh,wangc,baicl.alkane-sssistedadsorptionandassemblyofphthalocyaninesandporphyrins[j].journaloftheamericanchemicalsociety,2000,(23):5550-5556.doi:10.1021/ja994271p.
|
| [7] | lindahle,hessb,vanderspoeld.gromacs3.0:apackageformolecularsimulationandtraectoryanalysis[j].journalofmolecularmodeling,2001(7):306-317.
|
| [8] | kortvelyesit,murphyrf,lovass.secondarystructuresandintramolecularinteractionsinfragmentsoftheb-loopsofnaturallyoccurringanalogsofepidemalgrowthfactor[j].journalofbiomolecularstructureanddynamics,1999(2):393.
|
| [9] | refsonk.moldy:aportablemoleculardynamicssimulationprogramforserialandparallelcomputers[j].computerphysicscommunications,2000.310-329.
|
| [10] | rogerestoller.pointdefectsurvivalandclusteringfractionsobtainedfrommoleculardynamicssimulationsofhighenergycascades[j].journalofnuclearmaterials,1996.999-1003.doi:10.1016/s0022-3115(96)00261-9.
|
| [11] | 丁皓,朱宇,陆小华.mgcl2水溶液分子动力学模拟[j].南京工业大学学报(自然科学版),2002(4):9-13.doi:10.3969/j.issn.1671-7627.2002.04.002.
|
| [12] | smithw,forestertr.dl_poly_2.0:ageneral-purposeparallelmoleculardynamicssimulationpackage[j].journalofmoleculargraphics,1996.136-141.
|
| [13] | kholmirzok,igorp,toshikazue.mdsimulationofclustersurfaceimpactsformetallicphases:softlanding,dropletspreadingandimplantation[j].computerphysicscommunications,2001,(1):1-16.doi:10.1016/s0010-4655(01)00292-2.
|
| [14] | patriciast,mariap,tarazonab.moleculardynamicsanalysisofthedipolemomentandconformationalpropertiesof2-(acetyloxy)ethyl-2-(2-naphthyl)acetate[j].journalofthechemicalsociety,perkintransactions,1998(2):31-36.
|
| [15] | pereirajcg,catlowcra,pricegd.moleculardynamicssimulationofmethanolicandethanolicsilica-basedsol-gelsolutionsatambienttemperatureandpressure[j].journalofphysicalchemistryamoleculesspectroscopykineticsenvironmentandgeneraltheory,2002,(1):130-148.doi:10.1021/jp010078h.
|
| [16] | allenmp,tildesleydj.computersimulationofliquids[m].oxford:clarendonpress,1989.
|
| [17] | walterk.densityfunctionaltheoryforexcitedstatesinaquasilocaldensityapproximation[j].physicalreviewa,1986.737.doi:10.1103/physreva.34.737.
|
| [18] | curtissla,raghavacharik,popleja.gaussian-3(g3)theoryformoleculescontainingfirst-andsecond-rowatoms[j].journalofchemicalphysics,1998,(109):7764.
|
| [19] | dirkr,rafaelvd.parallelcomputerandparallelmethodofcalculatinghydrodynamics[j].advancesinmechanics,1998(1):111.
|
| [20] | schappacha,holtjehd.molecularmodellingof17alphahydroxylase-17,20-1yase[j].diepharmazie,2001(6):435-442.
|
| [21] | behlerj,davidwp,michaelg.waterstructuringpropertiesofcarbohydrates,moleculardynamicsstudieson1,5-anhydrod-fructose[j].chemicalphysicsandphysicalchemistry,2001,(4):588-601.doi:10.1039/b007899i.
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