Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency

Authors
Amadei, A Chillemi, G Ceruso, MA Grottesi, A Di Nola, A
Citation
A. Amadei et al., Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency, J CHEM PHYS, 112(1), 2000, pp. 9-23
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
112
Issue
1
Year of publication
2000
Pages
9 - 23
Database
ISI
SICI code
0021-9606(20000101)112:1<9:MDSWCR>2.0.ZU;2-9
Abstract
From a specific definition of the roto-translational (external) and intramo lecular (internal) coordinates, a constrained dynamics algorithm is derived for removing the roto-translational motions during molecular dynamics simu lations, within the leap-frog integration scheme. In the paper the theoreti cal basis of this new method and its statistical mechanical consistency are reported, together with two applications. (C) 2000 American Institute of P hysics. [S0021-9606(00)50201-3].