Atomistic Computer Simulations: A Practical Guide

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This introductory how to“ title enables readers to understand plan run and analyze their own independent atomistic simulations and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result readers will learn how to design the computational model and which parameters of the simulations are essential as well as being able to assess whether the results are correct find and correct errors and extract the relevant information from the results. Finally they will know which information needs to be included in their publications. Includes checklists for planning projects creating input files analyzing output files and for troubleshooting as well as exercises and tests throughout.“

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