A common, avoidable source of error in molecular dynamics integrators

Journal of Chemical Physics

Volumn 126, Issue 4, 2007, Pages

  Lippert, Ross A ^a   Bowers, Kevin J ^a   Dror, Ron O ^a   Eastwood, Michael P ^a   Gregersen, Brent A ^a   Klepeis, John L ^a   Kolossvary, Istvan ^a   Shaw, David E ^a,b  

^a D E SHAW RESEARCH   (United States)

^b Columbia University ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ERROR ANALYSIS; PARTICLE ACCELERATORS; VELOCITY MEASUREMENT;

CONSTRAINED PARTICLES; ENERGY DRIFT; SINGLE PRECISION NVE SIMULATION;

MOLECULAR DYNAMICS;

ALGORITHM; ARTIFACT; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; EVALUATION; LETTER; MATHEMATICAL COMPUTING;

ALGORITHMS; ARTIFACTS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; NUMERICAL ANALYSIS, COMPUTER-ASSISTED;

EID: 33847728615     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2431176     Document Type: Article

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