Simulation Methods in Physics II SS 2012
- 1 Overview
- 2 Lecture
- 3 Tutorials
- 3.1 Tutorial 1 - Error analysis and correlations
- 3.2 Tutorial 2 - GROMACS
- 3.3 Tutorial 3 - ESPResSo: Simulation of a coarse-grained polymer
- 3.4 Tutorial 4 - ESPResSo: Simulation of a charged rod with counterions
- 3.5 Tutorial 5 - ESPResSo: Lattice-Boltzmann fluid
- 3.6 Tutorial 6 - Advanced MC/MD
- 3.7 Tutorial 7 - Closing ceremony
- Lecture (2 SWS) and Tutorials (2 SWS)
- Prof. Dr. Christian Holm, (Lecture); Olaf Lenz, Peter Košovan, Florian Dommert, Georg Rempfer, Tobias Richter (Tutorials)
- Course language
- Time: Thursdays, 11:30 - 13:00, Room V 57.06
- Time: Wednesday, 14:00-15.30, 2 hours, Room U 104
The lecture is accompanied by hands-on-tutorials which will take place in the CIP-Pool of the ICP, Pfaffenwaldring 27, U 104. They consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis. The tutorials build on each other, therefore continuous attendance is expected.
The course intends to give an overview about modern simulation methods used in physics today. The stress of the lecture will be to introduce different approaches to simulate a problem, hence we will not go too to deep into specific details but rather try to cover a broad range of methods. For an idea about the content look at the lecture schedule.
We expect the participants to have basic knowledge in classical and statistical mechanics, thermodynamics, electrodynamics, and partial differential equations, as well as knowledge of a programming language (preferably C or C++). The knowledge of the previous course Simulation Methods I is expected.
- 1. Attendance of the exercise classes
- 2. Obtaining 50% of the possible marks in the hand-in exercises
There will be a final grade for the Module "Simulation Methods" (this module consists of both lectures, Sim I plus Sim II) determined at the end of lecture Simulation Methods II.
The final grade will be determined in the following way: There will be an oral examination performed at (or after) the end of the course Simulation Methods II (SS 2011).
Useful online resources
- E-book: D.P. Landau and K. Binder: A guide to Monte Carlo Simulations in Statistical Physics
- Linux cheat sheet here (53 KB).
- A good and freely available book about using Linux: Introduction to Linux by M. Garrels
- Not so frequently asked questions about GNUPLOT (Often used by myself as a cheat sheet)
- Be careful when using Wikipedia as a resource. It may contain a lot of useful information, but also a lot of nonsense, because anyone can write it.
|12.04.2012||Ab initio methods, Quantum mechanics,Hartree-Fock, Density functional theory, Carr-Parinello MD|
|19.04.2012||Classical force fields, Atomistic simulations, Biomolecules|
|26.04.2012||Water models, Born model of solvation|
|03.05.2012||Coarse-grained models, simulations of macromolecules and soft matter|
|10.05.2012||Long range interactions in periodic boundary conditions|
|17.05.2012||Holiday (Christi Himmelfahrt)|
|24.05.2012||Long range interactions in periodic boundary conditions, Poisson-Boltzmann theory|
|14.06.2012||Hydrodynamic methods: Lattice-Boltzmann, Brownian Dynamics, DPD, SRD|
|21.06.2012||Hydrodynamic methods II|
|05.07.2012||Advanced MC/MD methods|
|12.07.2012||Free energy methods I|
|19.07.2012||Free energy methods II|
- Scheduling of tutorials
- New worksheets are handed out every two weeks (see the list below). The following week is dedicated to working on problems related to the last worksheet. Homework in the form of a report should be sent to the tutors before the next worksheet is handed out. The two-week cycle ends with the discussion of results of the previous worksheet and handing out a new one.
Tutorial 1 - Error analysis and correlations
- Handed out on 18.04.2012, continuead on 25.04.2012 (Peter Košovan)
- Worksheet (362 KB)
- Sourde Code (24 KB)
Tutorial 2 - GROMACS
Tutorial 3 - ESPResSo: Simulation of a coarse-grained polymer
- Handed out on 16.5.2012, continued on 23.5.2012 (Olaf Lenz, Peter Košovan)
- Worksheet (321 KB)
- tutorial3.tcl (7 KB)
- Article of Kremer and Grest, 1986
To access the article from outside the University or VPN, use the same password as for lecture notes. If you do not know it, ask the tutor or your friends in the course.
Tutorial 4 - ESPResSo: Simulation of a charged rod with counterions
- Handed out on 6.6.2012, continued on 13.6.2012 (Peter Košovan, Florian Dommert)
- Worksheet for tutorial 4 (359 KB)
- tutorial4.tcl (7 KB)
Tutorial 5 - ESPResSo: Lattice-Boltzmann fluid
- Handed out on 20.6.2012, continued on 27.6.2012 (Georg Rempfer)
Tutorial 6 - Advanced MC/MD
- Handed out on 4.7.2012, continued on 11.7.2012 (Tobias Richter)
Tutorial 7 - Closing ceremony
Tutorials in 2012 are mostly based on the ones from previous year. Updated worksheets will be made available online on the day when they should be handed out. If you want to take a look ahead and see what is coming, have a look at the worksheets from the previous year.
- Obtaining extra points
- The first person who identifies a bug in the code provided by the tutors gets an extra point and one additional extra point if he/she can fix the bug. The same applies to finding a mistake in the worksheets which significantly changes the meaning. We are also thankful for pointing out misprints, but these are not awarded extra points.
- Guidelines for submitting tutorial reports
- Same as as in the previous semester.