Welcome to the lecture wiki Advanced Molecular Simulation WS 2015/16

News

Registration: Prior registration in Campus Management AND KVV des Fachbereichs is required.
Non-resident students please contact katja.geiger[at]fu-berlin.de to register.

General

Lecture (weekly): Guillermo Pérez Hernández, Christoph Wehmeyer
Exercises/Lab work (bi-weekly!): Guillermo Pérez-Hernández
Language: English or German
SWS: 2+1; LP/Credits: tba
Students: MSc Physics, MSc Chemistry
Requirements:see below

Dates

Date Time Location room Lecturer
Lecture Wednesdays 12-14h Arnimallee 14 (Physics) 1.1.53 (SR E2) Wehmeyer, Pérez-Hernández
Exercise Wednesdays, bi-weekly! 14-16h Arnimallee 6 (Mathematics) 017 Wehmeyer, Pérez-Hernández

First lecture 14.10.2015; first exercise 21.10.2015

Content

This lecture will provide a perspective on the field of molecular dynamics (MD) simulations as implemented by researchers today, with a focus on methods and algorithmic implementation.

Notions of molecular physical chemistry, thermodynamics and statistical mechanics will be reviewed. Given the short time frame, some concepts will be introduced without extensive explanation. At the end of the seminar, students should be familiar with the process of understanding, setting up, and analyzing MD simulations in a contemporary research environment.

  • Introduction and Overview: distributions, phase-space, ensembles, Boltzmann (1, GPH)
  • Review: Sampling the distribution/ensemble:
    • Metropolis Monte-Carlo [integrate over configuration space] (1, CW)
    • Discrete integration [integrate equations of motion] (2, CW)
  • Review: Modelling intra- and inter-molecular interactions. Forcefields (2, GPH)
  • In-depth: Speedup of non-bonded interactions. Neighbor lists, electrostatics, cutoff-schemes (2, GPH)
  • In-depth: Thermostats and barostats (2, GPH)
  • In-depth: Rare events and sampling problems:
    • Equilibrium and convergence (1, CW)
    • Free energy methods and extended ensembles (2, CW)
  • Review: Analysis and interpretation (1, GPH)

Requirements

Credit Requirements

The lecture is accompagnied by lab work. Note that you have to sign up for both 20112201 Vorlesung and 20112202 Übung.
Regular attendance is expected and will be monitored.
There will be an oral exam.

Evaluation

Evaluation necessities of the different study programs (Physics, Chemistry, Biochemistry) will be accommodated where possible. We will try to address this in the first lecture.

Contact

Name Consultation HourSorted ascending Mail
Christoph Wehmeyer appointment by email. Arnimallee 6, R212a christoph.wehmeyer[at]fu-berlin.de
Guillermo Pérez-Hernández appointment by email. Arnimallee 6, R214 guille.perez[at]fu-berlin.de
Topic revision: r5 - 20 Oct 2015, GuillermoPerezHernandez
 
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