Difference between revisions of "Advanced sampling techniques and atomistic modeling"
Jump to navigation
Jump to search
Line 1: | Line 1: | ||
+ | Group leader: [[Kai Kratzer]] | ||
+ | |||
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. | ||
Line 4: | Line 6: | ||
The meeting takes place biweekly on '''Tuesdays at 10:30''', if not indicated differently. | The meeting takes place biweekly on '''Tuesdays at 10:30''', if not indicated differently. | ||
− | + | === SS 2014 === | |
− | * Tue, ''' | + | * Tue, '''8.7.2014''' |
− | * Tue, ''' | + | * Tue, '''17.6.2014''' |
− | + | * Tue, '''27.5.2014''' | |
− | * Tue, ''' | + | * Tue, '''6.5.2014''' |
− | + | * Tue, '''15.4.2014''' | |
− | |||
− | * Tue, ''' | ||
− | * Tue, ''' | ||
+ | === 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, '''04.03.2014''': Progress reports and crystallization of charged macromolecules as rare event (KK) | ||
− | * Tue, ''' | + | * 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 == | == Tools == |
Revision as of 14:17, 7 April 2014
Group leader: Kai Kratzer
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.
SS 2014
- Tue, 8.7.2014
- Tue, 17.6.2014
- Tue, 27.5.2014
- Tue, 6.5.2014
- Tue, 15.4.2014
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