Novel procedure for thermal equilibration in molecular dynamics simulation

Molecular Simulation

Volumn 35, Issue 5, 2009, Pages 349-357

  Gallo, Marco T ^a   Grant, Barry J ^b   Teodoro, Miguel L ^c   Melton, Julia ^c   Cieplak, Piotr ^d   Phillips Jr , George N ^e   Stec, Boguslaw ^d  

^a UNIVERSIDAD AUTÓNOMA DE COAHUILA   (Mexico)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c RICE UNIVERSITY   (United States)

^d BURNHAM INSTITUTE   (United States)

^e UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

Molecular dynamics; Solvent coupling; Thermal equilibrium

Indexed keywords

HEAT BATH; HEURISTIC APPROACH; KEY ELEMENTS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NON EQUILIBRIUM; PRINCIPAL COMPONENTS ANALYSIS; ROOT-MEAN SQUARE DEVIATION; SIMULATION TIME; THERMAL EQUILIBRATIONS; THERMAL EQUILIBRIUM; THERMAL EQUILIBRIUMS;

DYNAMICS; HEURISTIC METHODS; MOLECULAR DYNAMICS; PRINCIPAL COMPONENT ANALYSIS; THERMODYNAMICS;

SOLVENTS;

EID: 70449580785     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802647272     Document Type: Article

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