Accelerating molecular monte carlo simulations using distance and orientation-dependent energy tables: Tuning from atomistic accuracy to smoothed "coarse-grained" models

Journal of Computational Chemistry

Volumn 33, Issue 3, 2012, Pages 268-275

  Lettieri, Steven ^a   Zuckerman, Daniel M ^a  

^a UNIVERSITY OF PITTSBURGH SCHOOL OF MEDICINE   (United States)

Author keywords

accelerated Monte Carlo; benzene fluid simulation; distance and orientation dependent energy table; energy look up table; look up table speed up; molecular Monte Carlo; potential energy smoothing; precalculated energies between rigid bodies; rigid body atomistic fluids

Indexed keywords

COARSE GRAINING; COARSE-GRAINED; DISTANCE AND ORIENTATION DEPENDENT ENERGY TABLE; FUTURE APPLICATIONS; LOOK UP TABLE; MEMORY USE; MOLECULAR SIMULATIONS; MONTE CARLO; MONTE CARLO SIMULATION; OTHER CONJUGATED; RANDOM ACCESS MEMORIES; RELATIVE POSITIONS; RIGID BODY; SMOOTHING TECHNIQUES; TIME-CONSUMING PARTS;

BENZENE; FLUIDS; MOLECULAR ORIENTATION; MOLECULES; MONTE CARLO METHODS; POTENTIAL ENERGY; RANDOM ACCESS STORAGE; RIGID STRUCTURES; SPEED; TABLE LOOKUP;

COMPUTER SIMULATION;

BENZENE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MONTE CARLO METHOD;

BENZENE; MODELS, MOLECULAR; MONTE CARLO METHOD;

EID: 83855161548     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21970     Document Type: Article

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