Advanced sampling techniques and atomistic modeling

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 biweekly on Tuesdays 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)

Group members

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

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