Milch shake: An Efficient Method for Constraint Dynamics Applied to Alkanes

Journal of Computational Chemistry

Volumn 30, Issue 15, 2009, Pages 2485-2493

  Bailey, A G ^a   Lowe, C P ^b  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

Alkanes; Constraints; Molecular dynamics; SHAKE; Simulations

Indexed keywords

ALKANES; ALL-ATOM MODEL; CARBON AND HYDROGENS; COMPLEX TOPOLOGY; CONSTRAINTS; EFFICIENT METHOD; LINEAR TOPOLOGY; MASS DIFFERENCE; MOLECULAR DYNAMICS SIMULATIONS; ORDER OF MAGNITUDE; SHAKE; SIMULATIONS;

DYNAMICS; HYDROGEN; MOLECULAR DYNAMICS; TOPOLOGY;

PARAFFINS;

EID: 70349917961     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21237     Document Type: Article

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