Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach

Journal of Molecular Structure: THEOCHEM

Volumn 506, Issue 1-3, 2000, Pages 313-334

  Woo, T K ^a   Blochl P E ^b   Ziegler, T ^b  

^a UNIVERSITY OF CALGARY   (Canada)

^b IBM RESEARCH ZURICH   (Switzerland)

Author keywords

Ab initio molecular dynamics; Car Parrinelio; Combined quantum mechanics and molecular mechanics; Projector augmented wave method; Solvation

Indexed keywords

WATER;

CONFERENCE PAPER; ENERGY; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; QUANTUM MECHANICS; SOLVATION;

EID: 0342758584     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(00)00424-3     Document Type: Conference Paper

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