Advanced sampling techniques and atomistic modeling

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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.

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

Group members: 

     Kai Kratzer (KK) (group leader)
     Tarun Khanna (TK)
     Evangelos Ribeiro Tzaras (ET)
     Julian Michalowsky (JM)
     Jonas Landsgesell (JL)
     Johannes Zeman (JZ)

Schedule

Every meeting will start at 10:30 if not indicated differently.

Tue, 17.09.2013: Initial meeting & introduction (KK, TK, JL, JM)

Tue, 15.10.2013: Introduction (JZ, ET), progress report

Tue, 29.10.2013: Progress report, order parameters / reaction coordinates / collective variables

Tue, 12.11.2013: Progress report, free energy landscapes and stationary distributions

Tue, 26.11.2013: Progress report, Umbrella Sampling

Tue, 10.12.2013: Progress report, Metadynamics

Tue, 14.01.2014: Progress report, Forward Flux Sampling using automatic, optimized interface placement (KK)

Tue, 28.01.2014: Progress report, Classical Nucleation Theory

Tue, 11.02.2014: Progress report, Calculating surface tension and chemical potential (cleaving wall and particle insertion method) (TK)

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