Simple and accurate scheme to compute electrostatic interaction: Zero-dipole summation technique for molecular system and application to bulk water

Journal of Chemical Physics

Volumn 137, Issue 5, 2012, Pages

  Fukuda, Ikuo ^a   Kamiya, Narutoshi ^b   Yonezawa, Yasushige ^c   Nakamura, Haruki ^b  

^a INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

^b OSAKA UNIVERSITY   (Japan)

^c KINKI UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING INTERACTIONS; BULK WATER; CLASSICAL PARTICLE; CUT-OFF LENGTH; CUTOFF DISTANCE; DAMPING EFFECT; ELECTROSTATIC ENERGIES; ERROR FUNCTION; EWALD METHOD; FOURIER; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SYSTEMS; PARAMETER CHOICE; PARTICLE MESH EWALD METHODS; PERIODIC BOUNDARY CONDITIONS; PHYSICAL SYSTEMS; STATIC PROPERTIES; TRUNCATION METHOD; WATER SYSTEM; ZERO CHARGE;

MOLECULAR DYNAMICS; WATERWORKS;

DAMPING;

WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; MOLECULAR DYNAMICS; STATIC ELECTRICITY;

ALGORITHMS; COMPUTER SIMULATION; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; STATIC ELECTRICITY; WATER;

EID: 84864859046     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4739789     Document Type: Article

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