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. | ||
+ | |||
+ | 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] | ||
+ | |||
''' Group members:''' | ''' Group members:''' | ||
Revision as of 17:15, 17 September 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)