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 (JZ)
- Tue, 29.10.2013: Progress report (TK, KK), order parameters / reaction coordinates / collective variables (ET)
- Tue, 12.11.2013: Progress report (KK), free energy landscapes and stationary distributions
- Tue, 26.11.2013: Progress report (JM), Umbrella Sampling
- Tue, 10.12.2013: Progress report (JL), Metadynamics
- Tue, 14.01.2014: Progress report (ET), Forward Flux Sampling using automatic, optimized interface placement (KK)
- Tue, 28.01.2014: Progress report (JZ), Classical Nucleation Theory as rare event
- Tue, 11.02.2014: Progress report, Calculating surface tension and chemical potential (cleaving wall and particle insertion method) (TK)
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