Difference between revisions of "Advanced sampling techniques and atomistic modeling"
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* Tue, '''15.10.2013''': Introduction (JZ, ET), progress report (JZ) | * 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, '''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, '''12.11.2013''': Progress report (KK), free energy landscapes and stationary distributions (JZ) |
| − | * Tue, '''26.11.2013''': Progress report (JM), | + | * Tue, '''26.11.2013''': Progress report (JM), FRESHS: The Flexible Rare Event Sampling Harness System (KK) |
| − | * Tue, '''10.12.2013''': Progress report (JL), Metadynamics | + | * Tue, '''10.12.2013''': Progress report (JL), Umbrella Sampling, Metadynamics (JM, JL) |
* Tue, '''14.01.2014''': Progress report (ET), Forward Flux Sampling using automatic, optimized interface placement (KK) | * 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, '''28.01.2014''': Progress report (JZ), Classical Nucleation Theory as rare event | ||
Revision as of 14:08, 5 November 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 (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 (JZ)
- Tue, 26.11.2013: Progress report (JM), FRESHS: The Flexible Rare Event Sampling Harness System (KK)
- Tue, 10.12.2013: Progress report (JL), Umbrella Sampling, Metadynamics (JM, JL)
- 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