Atomic forces for geometry-dependent point multipole and Gaussian multipole models

Journal of Computational Chemistry

Volumn 31, Issue 15, 2010, Pages 2702-2713

  Elking, Dennis M ^a   Perera, Lalith ^a   Duke, Robert ^a   Darden, Thomas ^b   Pedersen, Lee G ^a,c  

^a NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

^b OpenEye Scientific Software Inc   (United States)

^c University of North Carolina at Chapel Hill   (United States)

Author keywords

force; Gaussian multipole; multipole; torque; Wigner function

Indexed keywords

AB INITIO; ATOMIC FORCE; BOND ANGLE; ELECTROSTATIC ENERGIES; ELECTROSTATIC MODELS; ELECTROSTATIC POTENTIALS; FLEXIBLE MOLECULES; FORCE; FORCE EQUATIONS; FORCE FIELDS; FURTHER DEVELOPMENT; GAUSSIANS; GENERAL EXPRESSION; HYDROGEN-BONDED DIMERS; INTERACTION ENERGIES; INTERNAL GEOMETRY; MOLECULAR FORCES; MULTIPOLAR INTERACTION; MULTIPOLE MOMENTS; MULTIPOLES; RIGID MOLECULES; WIGNER FUNCTIONS;

COMPUTATIONAL GEOMETRY; ELECTROSTATICS; GAUSSIAN DISTRIBUTION; MOLECULES; OLIGOMERS; TORQUE; WAVE FUNCTIONS;

ATOMS;

ALGORITHM; ARTICLE; DIMERIZATION; HYDROGEN BOND; MOLECULAR DYNAMICS; NORMAL DISTRIBUTION; PLIABILITY; ROTATION; STATIC ELECTRICITY; TORQUE;

ALGORITHMS; DIMERIZATION; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; NORMAL DISTRIBUTION; PLIABILITY; ROTATION; STATIC ELECTRICITY; TORQUE;

EID: 78149459715     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21563     Document Type: Article

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