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- W4385153208 abstract "In MD simulations it often happens that some degrees of freedom change much faster than others: examples are the internal vibrations and the translation of a molecule. Integrating the fast degrees of motion will require a much shorter time step than is needed for the slower motions, and using a short time step increases the computational cost. Several techniques have been proposed to deal with this problem. In this chapter, we discuss the use of “holonomic” constraints to eliminate the fastest modes from the problem. It is not always necessary to satisfy these constraints rigorously: an alternative is to make use of an extended Lagrangian approach, which satisfies the constraints on average. Finally, we briefly discuss Multi-Timestep algorithms, which allow us to use short time steps only for the fast modes, where they are needed, and not for the slower modes." @default.
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- W4385153208 date "2023-01-01" @default.
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- W4385153208 title "Time-scale-separation problems in MD" @default.
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- W4385153208 doi "https://doi.org/10.1016/b978-0-32-390292-2.00025-8" @default.
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