Computationally efficient molecular dynamics integrators with improved sampling accuracy

Molecular Physics

Volumn 110, Issue 9-10, 2012, Pages 967-983

  Predescu, Cristian ^a   Lippert, Ross A ^a   Eastwood, Michael P ^a   Ierardi, Douglas ^a   Xu, Huafeng ^a   Jensen, Morten Ø ^a   Bowers, Kevin J ^a   Gullingsrud, Justin ^a   Rendleman, Charles A ^a   Dror, Ron O ^a   Shaw, David E ^a,b  

^a D E SHAW RESEARCH   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

hybrid Monte Carlo; molecular dynamics; r RESPA; symplectic integrators

Indexed keywords

ARBITRARY POTENTIALS; BIOMOLECULAR SIMULATION; COMPUTATIONALLY EFFICIENT; ENERGY FLUCTUATION; HYBRID MONTE CARLO; HYBRID MONTE-CARLO METHODS; NUMERICAL INTEGRATOR; PARTICLE SIMULATIONS; R-RESPA; SYMPLECTIC INTEGRATORS; TIME STEP; TRAJECTORY POINTS; VARIATIONAL INTEGRATORS;

MONTE CARLO METHODS; VARIATIONAL TECHNIQUES;

MOLECULAR DYNAMICS;

EID: 84861917277     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.681311     Document Type: Conference Paper

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