MDLab: A molecular dynamics simulation prototyping environment

Journal of Computational Chemistry

Volumn 31, Issue 7, 2010, Pages 1345-1356

  Cickovski, Trevor ^a   Chatterjee, Santanu ^b   Wenger, Jacob ^b   Sweet, Christopher R ^b   Izaguirre, Jesús A ^b  

^a ECKERD COLLEGE   (United States)

^b University of Notre Dame   (United States)

Author keywords

Molecular dynamics; On The Fly string method; Parallelism; Propagation; Python; Sampling; Scripting

Indexed keywords

ATOMIC POSITIONS; COMPUTING POWER; DEVELOPMENT ENVIRONMENT; EFFICIENT SIMULATION; GRAPHICAL PROCESSING UNITS; HIGH-LEVEL METHODS; LARGE BIOMOLECULES; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NEWTON'S EQUATIONS; ON-THE-FLY; PARALLEL IMPLEMENTATIONS; PARALLELISM; PROPAGATION; PROTOTYPING; SAMPLING PROTOCOL; STRING METHODS; TIME STEP; TIME-SCALES;

COMPUTATION THEORY; DYNAMICS; EMBEDDED SYSTEMS; EQUATIONS OF MOTION; HIGH LEVEL LANGUAGES; PROGRAM PROCESSORS; SOFTWARE PROTOTYPING;

MOLECULAR DYNAMICS;

EID: 77950891951     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21418     Document Type: Article

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