Molecular dynamics simulation: From “ab initio” to “coarse grained”

Chris Lorenz*, Nikos L. Doltsinis

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

4 Citations (Scopus)


This chapter provides an overview of different hierarchical levels of molecular dynamics (MD) spanning a wide range of time and length scales - from first-principles approaches via classical atomistic methods to coarse-graining techniques. The theoretical background of the most widely used methods and algorithms is briefly reviewed, and practical instructions are given on the choice of input parameters for an actual computer simulation. In addition, important postprocessing procedures such as data analysis and visualization are discussed.

Original languageEnglish
Title of host publicationHandbook of Computational Chemistry
PublisherSpringer International Publishing
Number of pages60
ISBN (Electronic)9783319272825
ISBN (Print)9783319272818
Publication statusPublished - 1 Jan 2017


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