Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators

Journal of Chemical Physics

Volumn 106, Issue 23, 1997, Pages 9835-9849

  Figueirido, Francisco ^a   Levy, Ronald M ^a   Zhou, Ruhong ^b   Berne, B J ^b  

^a RUTGERS UNIVERSITY   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BOUNDARY CONDITIONS; COMPUTER SIMULATION; IONS; MOLECULAR DYNAMICS; PROTEINS; SOLVENTS; WATER;

EWALD SUMMATION; FAST MULTIPOLE METHOD; PARTICLE MESH EWALD METHOD; REVERSIBLE REFERENCE SYSTEM PROPAGATOR ALGORITHM; VERLET INTEGRATION ALGORITHM;

MACROMOLECULES;

EID: 0031168817     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474115     Document Type: Article

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