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.
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)