Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations

Journal of Computational Chemistry

Volumn 18, Issue 12, 1997, Pages 1484-1495

  Berweger, Christian D ^a   Van Gunsteren, Wilfred F ^a   Müller Plathe, Florian ^a,b  

^a ETH ZURICH   (Switzerland)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

Energy hypersurface interpolation; Force interpolation; Molecular dynamics algorithm; Monte Carlo algorithm; Simplex

Indexed keywords

EID: 0004989283     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199709)18:12<1484::AID-JCC6>3.0.CO;2-F     Document Type: Article

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