Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics

Journal of Chemical Physics

Volumn 118, Issue 6, 2003, Pages 2510-2526

  Minary, Peter ^a   Martyna, Glenn J ^b   Tuckerman, Mark E ^c  

^a NEW YORK UNIVERSITY   (United States)

^b IBM T J WATSON RESEARCH CENTER   (United States)

^c NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; EQUATIONS OF MOTION; HAMILTONIANS; KINETIC ENERGY; MOLECULAR BIOLOGY; PHASE SPACE METHODS;

BIOMOLECULAR SIMULATION; ERGODICITY; HOLONOMIC CONSTRAINTS; ISOKINETIC ENSEMBLE; NOSE-HOOVER CHAIN METHOD;

MOLECULAR DYNAMICS;

EID: 0037425870     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1534582     Document Type: Article

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