Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5

Journal of Computational Chemistry

Volumn 32, Issue 9, 2011, Pages 2031-2040

  Abraham, Mark J ^a   Gready, Jill E ^a  

^a Biology and Environment   (Australia)

Author keywords

biomolecular simulations; computational efficiency; dependence on parallel hardware; electrostatic approximation; electrostatic interactions; GROMACS; molecular dynamics; optimization of parameters; PME; smooth particle mesh Ewald

Indexed keywords

BIOMOLECULAR SIMULATION; DEPENDENCE ON PARALLEL HARDWARE; ELECTROSTATIC APPROXIMATION; ELECTROSTATIC INTERACTIONS; GROMACS; OPTIMIZATION OF PARAMETERS; PME; SMOOTH PARTICLE-MESH EWALD;

COMPUTATIONAL CHEMISTRY; COMPUTER GRAPHICS; COMPUTER HARDWARE; COMPUTER SIMULATION; DYNAMICS; ELECTROSTATICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OPTIMIZATION;

COMPUTATIONAL EFFICIENCY;

ARTICLE; COMPUTER PROGRAM; MOLECULAR DYNAMICS; STATIC ELECTRICITY;

MOLECULAR DYNAMICS SIMULATION; SOFTWARE; STATIC ELECTRICITY;

EID: 79955479719     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21773     Document Type: Article

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