Hauptseminar Porous Media SS 2021/atomistic MD force fields

Date

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Time

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Topic

Force fields for atomistic molecular dynamics

Speaker

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Tutor

Henrik Jäger

Contents

In the study of microscopic systems it is justifiable to assume that the particles composing the system behave classical. The complete classical description of such a system requires the definition of a potential energy function and corresponding parameter sets for all interactions. The entirety of these information is referred to as a "force field".

In this topic, the treatment of the varied potential energy contributions and their underlying theories should be introduced. Furthermore, the approaches to obtain the parameter sets and the limitations of different force fields should be discussed in the context of obtaining physical quantities from computer simulations.

Literature

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