Hauptseminar Moderne Simulationsmethoden WS 2009/Fortgeschrittene Molekulardynamik I

From ICPWiki
< Hauptseminar Moderne Simulationsmethoden WS 2009
Revision as of 11:03, 31 January 2012 by Olenz (talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search
"{{{number}}}" is not a number.
Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet
Andreas Irmler
Shervin Rafatnia

application_pdf.pngVortrag (500 KB)Info circle.png

application_pdf.pngAusarbeitung (267 KB)Info circle.png


Chapter 7

Kurz zum Inhalt

The aim of this seminar would be to give a short introduction to free energy and to discuss some methods of calculating this energy in a MC or MD simulation.

In thermodynamics, the term free energy refers to the amount of work that can be extracted from a system. It is a subtraction of the entropy of a system multiplied by a reference temperature (giving the "unusable energy") from the total energy, yielding a thermodynamic state function which represents the "useful energy".

Free energy governs thermodynamic processes; all systems minimize their free energy to reach equilibrium. Therefore, calculating the free energy of a system is of great importance. But doing so in a simulation is not always easy. There are different methods to calculate the free energy of a system in MD or MC simulations. One can mention the thermodynamic integration method, the particle insertion method, overlapping distribution method, umbrella sampling and a few others.


  1. Einleitung
  2. Thermodynamische Integration
  3. Widom's Teilcheneinsetzungsmethode
  4. Histogramm-Methoden