A novel method for molecular dynamics simulation in the isothermal-isobaric ensemble

Molecular Physics

Volumn 109, Issue 2, 2011, Pages 191-202

  Huang, Cunkui ^a   Li, Chunli ^b   Choi, Phillip Y K ^b   Nandakumar, K ^c   Kostiuk, Larry W ^b  

^a ALBERTA INNOVATES TECHNOLOGY FUTURES   (Canada)

^b UNIVERSITY OF ALBERTA   (Canada)

^c LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

isothermal isobaric ensemble; molecular simulation; statistical mechanics

Indexed keywords

CONSTANT PRESSURES; CUT-OFF; FLUID PROPERTY; ISOTHERMAL-ISOBARIC ENSEMBLE; MEAN TEMPERATURE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; NOVEL ALGORITHM; NOVEL METHODS; PRESSURE AND TEMPERATURE; SIMULATION RESULT; SIMULATION SYSTEMS; THEORETICAL EQUATION; THERMODYNAMIC STATE;

MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; STATISTICAL MECHANICS;

ALGORITHMS;

EID: 79551702040     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.513345     Document Type: Article

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