Hauptseminar Porous Media SS 2021/atomistic MD force fields

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Date
2021-05-14
Time
15:30
Topic
Force fields for atomistic molecular dynamics
Speaker
Michel Mom
Tutor
Henrik Jäger
Handout
[1]

Contents

The study of the thermodynamic and dynamic properties of typical fluids often prohibits a treatment on first principles due to the required time and length scales. Therefore, an often reasonable approximation is to treat the system as classically behaving particles that obey Newton's equations of motion. This requires the definition of a potential energy function and corresponding parameter sets for all interactions. The entity of these information is referred to as a "force field".

In this seminar, the treatment of the different potential energy contributions and their underlying theories should be introduced. Furthermore, the approaches to obtain the parameters sets and the limitations of different force fields should be discussed in the context of obtaining physical quantities from computer simulations and comparison with experimental and ab-initio data.

Main points to be discussed

  • Introduction to classical force fields
  • How to parametrize force fields
  • Input from ab-initio calculations
  • Transferability of force fields
  • QM/MM
  • Performance and comparison to ab-initio

Literature