Difference between revisions of "Advanced sampling techniques and atomistic modeling"
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m (Olenz moved page Internal:Advanced sampling techniques to Internal:Group meetings/Advanced sampling techniques) |
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The standard tool here is [http://plumed-code.org PLUMED] | The standard tool here is [http://plumed-code.org 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. | Every meeting will start at '''10:30''' if not indicated differently. | ||
| − | Tue, '''17.09.2013''': Initial meeting & introduction (KK, TK, JL, JM) | + | * Tue, '''17.09.2013''': Initial meeting & introduction (KK, TK, JL, JM) |
| − | + | * Tue, '''15.10.2013''': Introduction (JZ, ET), progress report | |
| − | 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, '''29.10.2013''': Progress report, order parameters / reaction coordinates / collective variables | + | * Tue, '''26.11.2013''': Progress report, Umbrella Sampling |
| − | + | * Tue, '''10.12.2013''': Progress report, Metadynamics | |
| − | Tue, '''12.11.2013''': Progress report, free energy landscapes and stationary distributions | + | * 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, '''26.11.2013''': Progress report, Umbrella Sampling | + | * Tue, '''11.02.2014''': Progress report, Calculating surface tension and chemical potential (cleaving wall and particle insertion method) (TK) |
| − | |||
| − | 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) | ||
Revision as of 08:31, 1 October 2013
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)