A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric-isothermal ensemble

Molecular Simulation

Volumn 32, Issue 5, 2006, Pages 345-356

  Keffer, D J ^a   Baig, C ^a   Adhangale, P ^b   Edwards, B J ^a  

^a University of Tennessee Knoxville   (United States)

^b TULANE UNIVERSITY   (United States)

Author keywords

Hamiltonian; Isobaric isothermal ensemble; Molecular dynamics; NpT

Indexed keywords

ALGORITHMS; HAMILTONIANS; NUMERICAL METHODS; STATISTICAL MECHANICS;

BAROSTAT; ISOBARIC ISOTHERMAL (NPT); ISOBARIC ISOTHERMAL ENSEMBLE; MOMENTUM;

MOLECULAR DYNAMICS;

EID: 33748566805     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020600684345     Document Type: Article

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