Berlin 2012 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 2: Statistical Physics (General)

DY 2.4: Vortrag

Montag, 26. März 2012, 10:30–10:45, MA 004

Flexible Rare Event Sampling Harness System — •Kai Kratzer and Axel Arnold — Institute for Computational Physics, Stuttgart, Germany

Many processes in nature can be classified as rare events, e.g. chemical reactions, nucleation of crystals or translocation of DNA through a pore. In all this processes, the time between the occurance of these events is much larger than the temporal duration of the event itself, meaning that practically all the simulation time is spent in waiting for the event. If the system under consideration requires expensive calculations, for example electrostatic interactions, the event will never happen using conventional brute-force simulations.

Recently, several new methods to succeed in this challenge have been put forward, particularly Forward Flux Sampling (FFS) or S-PRES. In this work, we present a flexible framework for simulating rare events using these sampling techniques. Our framework is suitable for simulating quasi-static and dynamic systems in the equilibrium or the non-equilibrium state and uses a plugin-system for the underlying dynamics. At present, it can steer popular MD packages such as GROMACS, ESPResSo, but due to the simple interface of our plugin-system, it is also easy to attach other or self-written code. The system supports farming via standard TCP/IP networking and uses a database for efficient information storage. It is therefore also suited to make use of current parallel high performance hardware.