Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
JP Ryckaert, G Ciccotti, HJC Berendsen - Journal of computational physics, 1977 - Elsevier
JP Ryckaert, G Ciccotti, HJC Berendsen
Journal of computational physics, 1977•ElsevierA 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 …
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 …
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.
Elsevier