Advanced sampling techniques and atomistic modeling

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 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