Abstract
In this chapter, we will briefly describe the practical aspects of molecular dynamics simulations, such as designing the constraints, periodic boundary conditions, spherical cutoffs, treatment of the long-range interactions (in particular, electrostatic interactions), and identifying the equilibrium states of the simulations.
The chapter aims to describe some practical aspects to implementation of molecular dynamics simulations.
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Kamberaj, H. (2023). Implementation of Molecular Dynamics in Simulations. In: Computer Simulations in Molecular Biology. Scientific Computation. Springer, Cham. https://doi.org/10.1007/978-3-031-34839-6_8
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DOI: https://doi.org/10.1007/978-3-031-34839-6_8
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