From a specific definition of the roto-translational (external) and intramolecular (internal) coordinates, a constrained dynamics algorithm is derived for removing the roto-translational motions during molecular dynamics simulations, within the leap-frog integration scheme. In the paper the theoretical basis of this new method and its statistical mechanical consistency are reported, together with two applications. © 2000 American Institute of Physics.
Amadei, A., Chillemi, G., Ceruso, M.a., Grottesi, A., Di Nola, A. (2000). Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency. THE JOURNAL OF CHEMICAL PHYSICS, 112(1), 9-23 [10.1063/1.480557].
Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency
Amadei, A.;Chillemi, G.;
2000-01-01
Abstract
From a specific definition of the roto-translational (external) and intramolecular (internal) coordinates, a constrained dynamics algorithm is derived for removing the roto-translational motions during molecular dynamics simulations, within the leap-frog integration scheme. In the paper the theoretical basis of this new method and its statistical mechanical consistency are reported, together with two applications. © 2000 American Institute of Physics.| File | Dimensione | Formato | |
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