Efficient Algorithms for Soft Matter WS 2013/2014

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Overview

Type
Oberseminar (Presentations and Discussion)
Date and Time
biweekly Tu 10:30 and We 13:00 (starting on October 15/16)
Location
Institut für Computerphysik, Meeting room
Teachers
Axel Arnold
Course Number
04745
Language
English
Requirements
We expect the participants to have fundamental knowledge in statistical mechanics, thermodynamics, electrodynamics and numerical algorithms.

Topical Meeting: Advanced Sampling Techniques

Group leader: Kai Kratzer Members: Ewa Anna Oprzeska-Zingrebe, Johannes Zeman, Maofeng Dou, Maria Fyta, Matthias Baur, Narayanan Krishnamoorthy Anand, Takeshi Kobayashi

In this topical group, we discuss advanced / meta sampling techniques. We concentrate on two main problems, namely the sampling of rare transitions and free energies.

Schedule

The meeting takes place every three weeks on Tuesdays at 10:30, if not indicated differently.

WS 2014/2015

  • Tue, 02.12.2014: Progress reports
  • Tue, 11.11.2014: Rare event sampling with FFS, SPRES and FRESHS. Introduction of the work of the new group members
  • Tue, 21.10.2014: Initial meeting WS 2014/2015, progress reports

SS 2014

  • Tue, 9.9.2014: Progress reports
  • Tue, 19.8.2014: Progress reports
  • Tue, 29.7.2014: Progress reports
  • Tue, 08.07.2014: Progress reports
  • Tue, 17.06.2014: Progress reports
  • Tue, 27.05.2014: Progress reports
  • Tue, 06.05.2014: Progress reports
  • Tue, 15.04.2014: Progress reports

WS 2013/2014

  • Tue, 25.03.2014 (10:00): Progress reports, short presentations of the advanced sampling contributions for the DPG spring meeting.
  • Tue, 04.03.2014: Progress reports and crystallization of charged macromolecules as rare event (KK)
  • Tue, 04.02.2014: Progress report (JZ), Calculating surface tension and chemical potential (TK)
  • Tue, 21.01.2014: Progress report (ET), FFS using automatic, optimized interface placement (KK)
  • Tue, 07.01.2014: Progress report (TK), Umbrella Sampling, Metadynamics (JM, JL)
  • Tue, 10.12.2013: Progress report (JL), Parallel FFS simulations, statistics backtracking, decorrelation and efficient simulation control (KK,JZ)
  • Tue, 26.11.2013: Progress report (JM), FRESHS: The Flexible Rare Event Sampling Harness System (KK)
  • Tue, 12.11.2013: Progress report (KK), free energy landscapes and stationary distributions (JZ)
  • Tue, 29.10.2013: Progress report (TK, KK), order parameters / reaction coordinates / collective variables (ET)
  • Tue, 15.10.2013: Introduction (JZ, ET), progress report (JZ)
  • Tue, 17.09.2013: Initial meeting & introduction (KK, TK, JL, JM)

Tools

For rare events, we use

  • Forward Flux Sampling
  • Transition Interface Sampling

The standard tool here is FRESHS

For free energy calculations

  • Umbrella Sampling
  • Metadynamics

The standard tool here is PLUMED

Topical Meeting: Electrokinetics

  1. REDIRECT Hydrodynamics topical meeting