NMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations

Journal of Computational Chemistry

Volumn 33, Issue 25, 2012, Pages 2043-2048

  Hinsen, Konrad ^a,b   Pellegrini, Eric ^c   Stachura, Sławomir ^a,b   Kneller, Gerald R ^a,b,d  

^a CENTRE DE BIOPHYSIQUE MOLÉCULAIRE   (France)

^b SYNCHROTRON SOLEIL   (France)

^c INSTITUT LAUE LANGEVIN   (France)

^d UNIVERSITÉ D'ORLÉANS   (France)

Author keywords

molecular simulation; parallel computing; task farming; theoretical spectroscopy; time series analysis

Indexed keywords

ANALYSIS ALGORITHMS; ANALYSIS METHOD; COMPUTING CLUSTERS; DISTRIBUTED MEMORY; MACROMOLECULAR SYSTEMS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; MULTI-CORE DESKTOP; PARALLELIZATIONS; PROGRAM PACKAGES; PROGRAM STRUCTURES; TASK FARMING;

GRAPHICAL USER INTERFACES; MOLECULAR DYNAMICS; PARALLEL ARCHITECTURES; PARALLEL PROCESSING SYSTEMS; PERSONAL COMPUTERS; SOFTWARE PACKAGES;

TIME SERIES ANALYSIS;

ALGORITHM; ARTICLE; MOLECULAR DYNAMICS; SPECTROSCOPY;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION; SPECTRUM ANALYSIS;

EID: 84865419478     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23035     Document Type: Article

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