Distance and angular holonomic constraints in molecular simulations

Journal of Chemical Physics

Volumn 133, Issue 3, 2010, Pages

  Dubbeldam, David ^a   Oxford, Gloria A E ^b   Krishna, Rajamani ^a   Broadbelt, Linda J ^b   Snurr, Randall Q ^b  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

^b Northwestern University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANGLE CONSTRAINT; BEND ANGLE; CATALYTIC SITES; ENERGY MINIMA; HOLONOMIC CONSTRAINTS; INTERNAL DEGREES OF FREEDOM; MINIMIZATION METHODS; MODE ANALYSIS; MOLECULAR SIMULATIONS; N-BUTANE; OUT-OF-PLANE; PROJECTION OPERATOR; PROJECTION OPERATOR TECHNIQUE;

BUTANE; ENANTIOSELECTIVITY; MANGANESE; MANGANESE COMPOUNDS;

OPTIMIZATION;

EID: 77956256915     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3429610     Document Type: Article

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