A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation

Computer Physics Communications

Volumn 178, Issue 4, 2008, Pages 280-289

  Nakano, Aiichiro ^a  

^a Department of Physics and Astronomy ^*  (United States)

Author keywords

Molecular kinetics simulation; Nudged elastic band method; Parallel computing; Transition state theory

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; FREQUENCY BANDS; MOLECULAR DYNAMICS; SPACE TIME ADAPTIVE PROCESSING;

MOLECULAR KINETICS SIMULATION; NUDGED ELASTIC BAND METHODS; TRANSITION STATE THEORY;

PARALLEL PROCESSING SYSTEMS;

EID: 38749151893     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2007.09.011     Document Type: Article

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