Advanced sampling techniques and atomistic modeling

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Group leader: Kai Kratzer Members: Angel Diaz Carral, Ewa Anna Oprzeska-Zingrebe, Fabian Zills, Maria Fyta, Samuel Tovey

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.


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

SS 2014

  • Tue, 9.9.2014
  • Tue, 19.8.2014
  • Tue, 29.7.2014
  • 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)


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