Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency

Journal of Computational Chemistry

Volumn 24, Issue 8, 2003, Pages 920-930

  Shinoda, Wataru ^a   Mikami, Masuhiro ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Holonomic constraint; Isothermal isobaric ensemble; Molecular dynamics simulations; Rigid body; Time reversible integrator

Indexed keywords

ALGORITHMS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; LIPIDS; MACROMOLECULES; PARALLEL PROCESSING SYSTEMS; STATISTICAL MECHANICS;

RIGID-BODY DYNAMICS;

MOLECULAR DYNAMICS;

EID: 0037693091     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10249     Document Type: Article

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