Difference between revisions of "Advanced sampling techniques and atomistic modeling"
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== Schedule == | == Schedule == | ||
− | The meeting takes place | + | The meeting takes place every three weeks on '''Tuesdays at 10:30''', if not indicated differently. |
+ | |||
+ | === WS 2014/2015 === | ||
+ | * Tue, '''21.10.2014''': Initial meeting WS 2014/2015, progress reports | ||
=== SS 2014 === | === SS 2014 === | ||
− | * Tue, '''9.9.2014''' | + | * Tue, '''9.9.2014''': Progress reports |
− | * Tue, '''19.8.2014''' | + | * Tue, '''19.8.2014''': Progress reports |
− | * Tue, '''29.7.2014''' | + | * Tue, '''29.7.2014''': Progress reports |
* Tue, '''08.07.2014''': Progress reports | * Tue, '''08.07.2014''': Progress reports | ||
* Tue, '''17.06.2014''': Progress reports | * Tue, '''17.06.2014''': Progress reports |
Revision as of 12:58, 13 October 2014
Group leader: Kai Kratzer Members: Angel Diaz Carral, Ewa Anna Oprzeska-Zingrebe, Fabian Zills, Maria Fyta, Samuel Tovey
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 every three weeks on Tuesdays at 10:30, if not indicated differently.
WS 2014/2015
- Tue, 21.10.2014: Initial meeting WS 2014/2015, progress reports
SS 2014
- Tue, 9.9.2014: Progress reports
- Tue, 19.8.2014: Progress reports
- Tue, 29.7.2014: Progress reports
- Tue, 08.07.2014: Progress reports
- Tue, 17.06.2014: Progress reports
- Tue, 27.05.2014: Progress reports
- Tue, 06.05.2014: Progress reports
- Tue, 15.04.2014: Progress reports
WS 2013/2014
- Tue, 25.03.2014 (10:00): Progress reports, short presentations of the advanced sampling contributions for the DPG spring meeting.
- Tue, 04.03.2014: Progress reports and crystallization of charged macromolecules as rare event (KK)
- Tue, 04.02.2014: Progress report (JZ), Calculating surface tension and chemical potential (TK)
- Tue, 21.01.2014: Progress report (ET), FFS using automatic, optimized interface placement (KK)
- Tue, 07.01.2014: Progress report (TK), Umbrella Sampling, Metadynamics (JM, JL)
- Tue, 10.12.2013: Progress report (JL), Parallel FFS simulations, statistics backtracking, decorrelation and efficient simulation control (KK,JZ)
- Tue, 26.11.2013: Progress report (JM), FRESHS: The Flexible Rare Event Sampling Harness System (KK)
- Tue, 12.11.2013: Progress report (KK), free energy landscapes and stationary distributions (JZ)
- Tue, 29.10.2013: Progress report (TK, KK), order parameters / reaction coordinates / collective variables (ET)
- Tue, 15.10.2013: Introduction (JZ, ET), progress report (JZ)
- Tue, 17.09.2013: Initial meeting & introduction (KK, TK, JL, JM)
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