Molecular dynamics as a mathematical mapping. III. Efficient evaluation of the differentiable force functions and their derivatives

Molecular Simulation

Volumn 26, Issue 5, 2001, Pages 323-352

  Stefanović, Jelena ^a   Pantelides, Constantinos C ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Adaptive grids; Force evaluation; Interpolation; Molecular dynamics

Indexed keywords

EID: 0348238757     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020108023017     Document Type: Article

References (10)

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2. Stefanović, J. and Pantelides, C. C. (2000). Molecular dynamics as a mathematical mapping. II. Partial derivatives in the microcanonical ensemble. To appear in Mol. Sim.
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9. Stefanović, J. (2000). On the Mathematics of Molecular Dynamics. Ph.D. Thesis, University of London.
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