DMCA
Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes (1977)
| Venue: | J. Comput. Phys |
| Citations: | 702 - 6 self |
BibTeX
@ARTICLE{Ryckaert77numericalintegration,
author = {Jean-paul Ryckaert and Giovanni Ciccotti and Herman J. C. Berendsen},
title = {Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes},
journal = {J. Comput. Phys},
year = {1977},
pages = {327--341}
}
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Abstract
A numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated. The relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration. The method is applied to a molecular dynamics simulation of a liquid of 64 n-butane molecules and compared to a simulation using generalized coordinates. The method should be useful for molecular dynamics calculations on large molecules with internal degrees of freedom. 1. INTR~D~JCTI~N The method of molecular dynamics (MD), which has been widely used in the past for studying simple liquids and solids, has more recently been applied to molecular systems with internal degrees of freedom such as N, [l], H,O [2] and even C,H,, [3]. In applying the MD method three problems arise: (a) the choice of a suitable mechanical model, (b) the derivation of the equations of motion of the system and (c) the choice of an efficient algorithm for the numerical integration of these equations. In polyatomic molecules, the fast internal vibrations are usually decoupled from
Keyphrases
numerical integration molecular dynamic cartesian equation internal degree large molecule molecular dynamic simulation numerical algorithm fast internal vibration molecular system simple liquid suitable mechanical model approximate character n-butane molecule efficient algorithm molecular dynamic calculation polyatomic molecule intr jcti holonomic constraint
