A comparative study of molecular dynamics in Cartesian and in internal coordinates dynamical instability in the latter caused by nonlinearity of the equations of motion

A comparative study of molecular dynamics in Cartesian and in internal coordinates : dynamical instability in the latter caused by nonlinearity of the equations of motion

The stability of a general molecular dynamics (MD) integration scheme is examined for simulations in generalized (internal plus external) coordinates (GCs). An analytic expression is derived for the local error in energy during each integration time step. This shows that the explicit dependence of t...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1107-18
1. Verfasser: Lee, Sang-Ho (VerfasserIn)
Weitere Verfasser: Palmo, Kim, Krimm, Samuel
Format: Aufsatz
Sprache:English
Veröffentlicht: 2007
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Comparative Study Journal Article Research Support, U.S. Gov't, Non-P.H.S. Octanes Organic Chemicals octane X1RV0B2FJV