In this chapter, we discuss principles for the design of algorithms for canonical sampling, based on the numerical discretization of stochastic dynamics models (such as Langevin dynamics) introduced in the previous chapter. Before we begin our discussion, let us consider the motivation for computing stationary averages using molecular dynamics.
CITATION STYLE
Leimkuhler, B., & Matthews, C. (2015). Numerical Methods for Stochastic Molecular Dynamics. In Interdisciplinary Applied Mathematics (Vol. 39, pp. 261–328). Springer Nature. https://doi.org/10.1007/978-3-319-16375-8_7
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