Trotter derived algorithms for molecular dynamics with constraints: Velocity Verlet revisited

Journal of Computational Physics

Volumn 222, Issue 1, 2007, Pages 428-440

  Marry, V ^a   Ciccotti, G ^b  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITÀ DI ROMA LA SAPIENZA   (Italy)

Author keywords

Algorithms; Holonomic constraints; Molecular dynamics

Indexed keywords

BULK WATER; CONSTRAINT FORCES; HOLONOMIC CONSTRAINTS; ISOBARIC-ISOTHERMAL ENSEMBLE; MOLECULAR DYNAMICS ALGORITHMS; RECURSIVE ALGORITHMS;

MOLECULAR DYNAMICS;

EID: 33846885048     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2006.07.033     Document Type: Article

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