Extracting the diffusion tensor from molecular dynamics simulation with Milestoning

Journal of Chemical Physics

Volumn 142, Issue 1, 2015, Pages

  Mugnai, Mauro L ^a   Elber, Ron ^a,b  

^a University of Texas at Austin   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; AMINO ACIDS; COMPUTATION THEORY; DIFFUSION; FOKKER PLANCK EQUATION; MOLECULAR DYNAMICS;

ALANINE DIPEPTIDES; KRAMERS-MOYAL EXPANSION; LANGEVIN TRAJECTORIES; MASTER EQUATIONS; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCE; RATE COEFFICIENTS; RECOVERY PROCESS;

TENSORS;

ALANINE; DIPEPTIDE;

ALGORITHM; CHEMISTRY; DIFFUSION; MOLECULAR DYNAMICS;

ALANINE; ALGORITHMS; DIFFUSION; DIPEPTIDES; MOLECULAR DYNAMICS SIMULATION;

EID: 84923785812     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4904882     Document Type: Article

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