Assessment of numerical optimization algorithms for the development of molecular models

Computer Physics Communications

Volumn 181, Issue 5, 2010, Pages 887-905

  Hülsmann, Marco ^a   Vrabec, Jadran ^b   Maaß, Astrid ^a   Reith, Dirk ^a  

^a FRAUNHOFER INSTITUTE FOR ALGORITHMS AND SCIENTIFIC COMPUTING SCAI   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Gradient based algorithms; Lennard Jones potential; Molecular models; Numerical optimization; Vapor liquid equilibrium

Indexed keywords

GRADIENT BASED ALGORITHM; LENNARD-JONES POTENTIAL; MOLECULAR MODELS; NUMERICAL OPTIMIZATIONS; VAPOR-LIQUID EQUILIBRIUM;

ALGORITHMS; LIQUIDS; MATHEMATICAL MODELS; MOLECULAR MODELING; MOLECULAR STRUCTURE; NUMERICAL METHODS; PHASE EQUILIBRIA; VAPORS;

OPTIMIZATION;

EID: 77949267065     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.01.001     Document Type: Article

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