Difference between revisions of "Hauptseminar Moderne Simulationsmethoden WS 2009/Fortgeschrittene Molekulardynamik I"
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topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet | topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet | ||
speaker=Andreas Irmler | speaker=Andreas Irmler |
Revision as of 17:35, 21 October 2009
<setdata> date=14.01.09 topic=Fortgeschrittene Molekulardynamik I: Wie man die freie Energie berechnet speaker=Andreas Irmler tutor=Shervin Rafatnia </setdata>
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Literatur
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Daan Frenkel, Berend Smit.
Understanding Molecular Simulation: From Algorithms to Applications.
Part of Computational Science, volume 1. Edition 2.
Academic Press, San Diego, 2002. ISBN: 978-0-12-267351-1.
[DOI]
- Chapter 7
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David A. Kofke Peter, T. Cummings.
Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation.
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 92(6):973–996, 1997.
[URL]
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.
Gliederungsvorschlag
- 1. Einleitung
- 2. Thermodynamische Integration
- 3. Widom's Teilcheneinsetzungsmethode
- 4. Histogramm-Methoden