The effect of numerical error on the reproducibility of molecular geometry optimizations

Journal of Computer-Aided Molecular Design

Volumn 22, Issue 1, 2008, Pages 39-51

  Williams, Christopher I ^a   Feher, Miklos ^b  

^a Chemical Computing Group   (Canada)

^b PRINCESS MARGARET HOSPITAL   (Canada)

Author keywords

Geometry optimization; Molecular mechanics; Numerical error

Indexed keywords

COMPUTATIONAL CHEMISTRY; COMPUTATIONAL GEOMETRY; MOLECULAR MECHANICS; MOLECULAR STRUCTURE;

COMPUTER PLATFORMS; FINAL ENERGY; GEOMETRY OPTIMIZATION; LARGE SYSTEM; MINIMISATION; MOLECULAR GEOMETRIES OPTIMIZATION; NUMERICAL ERRORS; OPTIMIZED GEOMETRIES; REPRODUCIBILITIES; SMALL VARIATIONS;

TRAJECTORIES;

ANALYTICAL ERROR; ARTICLE; CHAOTIC DYNAMICS; COMPUTER MODEL; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATIONAL TRANSITION; DRUG RESEARCH; FINITE ELEMENT ANALYSIS; GEOMETRY; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; PROTEIN STRUCTURE; REPRODUCIBILITY;

EID: 38649131767     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9154-7     Document Type: Article

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