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- W2137335978 endingPage "1118" @default.
- W2137335978 startingPage "1107" @default.
- W2137335978 abstract "Abstract 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 the mass‐matrix on GCs, which makes the system's Lagrange equations of motion nonlinear, causes MD simulations in GCs to be less stable than those in Cartesian coordinates (CCs). In terms of CCs, the corresponding mass‐matrix depends only on atomic masses and thus atomistic motion is subject to the linear Newton equations, which makes the system more stable. Also investigated are two MD methods in GCs that utilize nonzero elements of the vibrational spectroscopic B‐matrices. One updates positions and velocities in GCs that are iteratively adjusted so as to conform to the velocity Verlet equivalent in GCs. The other updates positions in GCs and velocities in CCs that are adjusted to satisfy the internal constraints of the new constrained WIGGLE MD scheme. The proposed methods are applied to an isolated n ‐octane molecule and their performances are compared with those of several CCMD schemes. The simulation results are found to be consistent with the analytic stability analysis. Finally, a method is presented for computing nonzero elements of B‐matrices for external rotations without imposing the Casimir–Eckart conditions. © 2007 Wiley Periodicals, Inc.J Comput Chem 2007" @default.
- W2137335978 created "2016-06-24" @default.
- W2137335978 creator A5008666758 @default.
- W2137335978 creator A5068503435 @default.
- W2137335978 creator A5070173258 @default.
- W2137335978 date "2007-02-05" @default.
- W2137335978 modified "2023-09-29" @default.
- W2137335978 title "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" @default.
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