A comparative study of molecular dynamics in cartesian and in internal coordinates: Dynamical instability in the latter caused by nonlinearity of the equations of motion

Journal of Computational Chemistry

Volumn 28, Issue 6, 2007, Pages 1107-1118

  Lee, Sang Ho ^a   Palmo, Kim ^a   Krimm, Samuel ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Constrained dynamics; External rotation; Internal coordinate; Molecular dynamics; Numerical integration

Indexed keywords

CONSTRAINED DYNAMICS; EXTERNAL ROTATION; INTERNAL COORDINATE; NUMERICAL INTEGRATION;

CHEMICAL STABILITY; COMPUTER SIMULATION; EQUATIONS OF MOTION; ERROR ANALYSIS; LAGRANGE MULTIPLIERS; MATRIX ALGEBRA;

MOLECULAR DYNAMICS;

OCTANE; ORGANIC COMPOUND;

ALGORITHM; ARTICLE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; KINETICS; MATHEMATICAL COMPUTING; MECHANICS; ROTATION;

ALGORITHMS; COMPUTER SIMULATION; KINETICS; MATHEMATICAL COMPUTING; MECHANICS; MOLECULAR CONFORMATION; OCTANES; ORGANIC CHEMICALS; ROTATION;

EID: 33947719012     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20627     Document Type: Article

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