Difference between revisions of "Advanced sampling techniques and atomistic modeling"
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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. | 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. | |
| − | |||
| − | The | ||
| − | + | * Tue, '''17.09.2013''': Initial meeting & introduction (KK, TK, JL, JM) | |
| − | * Umbrella Sampling | + | * Tue, '''15.10.2013''': Introduction (JZ, ET), progress report |
| − | * Metadynamics | + | * 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 == | == Group members == | ||
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* Johannes Zeman (JZ) | * Johannes Zeman (JZ) | ||
| − | == | + | == Tools == |
| + | For rare events, we use | ||
| + | * Forward Flux Sampling | ||
| + | * Transition Interface Sampling | ||
| + | The standard tool here is [http://freshs.org FRESHS] | ||
| − | + | For free energy calculations | |
| − | + | * Umbrella Sampling | |
| − | + | * Metadynamics | |
| − | + | The standard tool here is [http://plumed-code.org PLUMED] | |
| − | |||
| − | |||
| − | * | ||
| − | * | ||
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Revision as of 08:33, 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.
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