Advanced sampling techniques and atomistic modeling
Revision as of 09:45, 1 October 2013 by Olenz (talk | contribs) (Olenz moved page Internal:Group meetings/Advanced sampling techniques to Advanced sampling techniques topical meeting)
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