An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Simmonett, Andrew C ^a,b   Pickard, Frank C ^a   Schaefer, Henry F ^b   Brooks, Bernard R ^a  

^a NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HARMONIC ANALYSIS; MOLECULAR DYNAMICS;

COMPUTATIONAL COSTS; ELECTROSTATIC POTENTIALS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR FORCE FIELD; NON-COVALENT BONDINGS; NON-COVALENT INTERACTION; PARTICLE MESH EWALD; SPHERICAL HARMONICS;

ALGORITHMS;

ALGORITHM; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CONFORMATION; MATHEMATICAL COMPUTING; PARTICLE SIZE; STATIC ELECTRICITY;

ALGORITHMS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NUMERICAL ANALYSIS, COMPUTER-ASSISTED; PARTICLE SIZE; STATIC ELECTRICITY;

EID: 84904795781     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4873920     Document Type: Article

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