DL_MULTI-a molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals

Molecular Physics

Volumn 106, Issue 12-13, 2008, Pages 1567-1578

  Leslie, M ^a  

^a DARESBURY LABORATORY   (United Kingdom)

Author keywords

Intermolecular forces; Organic crystal structure prediction; Polymorphism

Indexed keywords

ATOMIC PHYSICS; ATOMS; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; CRYSTALLOGRAPHY; ELECTROSTATICS; FLOW INTERACTIONS; MOLECULAR DYNAMICS; MOLECULES; QUANTUM CHEMISTRY;

ATOM-ATOM POTENTIALS; COMPUTER TIME; CRYSTALLINE STATES; ELECTROSTATIC INTERACTIONS; ELECTROSTATIC MODELING; EWALD METHOD; EWALD SUMMATIONS; HEXADECAPOLE; INTER-MOLECULAR INTERACTIONS; INTERMOLECULAR FORCES; INTERMOLECULAR POTENTIALS; LATTICE SUMS; MOLECULAR DYNAMICS SIMULATION; MULTIPOLE; MULTIPOLES; ORGANIC CRYSTAL STRUCTURE PREDICTION; ORGANIC CRYSTALS; ORGANIC MOLECULES; POLYMORPHISM; REFERENCE FRAMES; RIGID MOLECULES;

DYNAMICS;

EID: 52149095877     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802175308     Document Type: Article

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