Multiple Time Scales in Classical and Quantum–Classical Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Multiple Time Scales in Classical and Quantum Classical Molecular Dynamics
The existence of multiple time scales in molecular dynamics poses interesting and challenging questions from an analytical as well as from a numerical point of view In this paper we consider simpli ed models with two essential time scales and describe how these two time scales inter act The discussion focuses on classical molecular dynamics CMD with fast bond stretching and bending modes and th...
متن کاملMolecular Dynamics with Multiple Time Scales: How to Avoid Pitfalls.
Multiple time scale methodologies have gained widespread use in molecular dynamics simulations and are implemented in a variety of ways across numerous packages. However, performance of the algorithms depends upon the details of the implementation. This is particularly important in the way in which the nonbonded interactions are partitioned. In this work, we show why some previous implementatio...
متن کاملMultiple grid methods for classical molecular dynamics
Presented in the context of classical molecular mechanics and dynamics are multilevel summation methods for the fast calculation of energies/forces for pairwise interactions, which are based on the hierarchical interpolation of interaction potentials on multiple grids. The concepts and details underlying multigrid interpolation are described. For integration of molecular dynamics the use of dif...
متن کاملCell water dynamics on multiple time scales.
Water-biomolecule interactions have been extensively studied in dilute solutions, crystals, and rehydrated powders, but none of these model systems may capture the behavior of water in the highly organized intracellular milieu. Because of the experimental difficulty of selectively probing the structure and dynamics of water in intact cells, radically different views about the properties of cell...
متن کاملMultiple time scales and multiform dynamics in learning to juggle.
To study the acquisition of perceptual-motor skills as an instance of dynamic pattern formation, we examined the evolution of postural sway and eye and head movements in relation to changes in performance, while 13 novices practiced 3-ball cascade juggling for 9 weeks. Ball trajectories, postural sway, and eye and head movements were recorded repeatedly. Performance improved exponentially, both...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 1999
ISSN: 0021-9991
DOI: 10.1006/jcph.1998.6142