Regensburg 2013 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 33: Poster II
DY 33.15: Poster
Donnerstag, 14. März 2013, 17:00–19:00, Poster C
Crystallization of Charged Macromolecules using FRESHS — •Kai Kratzer1, Joshua T. Berryman2, Rosalind J. Allen3, and Axel Arnold1 — 1Institute for Computational Physics, University of Stuttgart — 2Theory of Soft Condensed Matter, University of Luxembourg — 3SUPA, School of Physics, University of Edinburgh
The crystallization of charged macromolecules has a number of important applications in fields such as biology, pharmacology or materials design. For example, proteins are crystallized for purification or structure determination and colloidal crystals are promising candidates for photonic crystals. However, the crystallization of proteins or colloids is still more an art rather than a technique due to the poor understanding of the underlying physical mechanisms. Experimental investigation of nucleation is extremely difficult, which can be facilitated by computer simulations. Since the nucleation of charged macromolecules is a rare event, it is inaccessible to brute force computer simulations and requires special simulation techniques, such as Forward Flux Sampling (FFS). We present our highly efficient FFS implementation FRESHS, the flexible rare event sampling harness system, which allows for massively parallel rare event sampling using conventional Molecular Dynamics codes such as ESPResSo or GROMACS. It features a novel automatic interface placement optimization, so that efficient FFS simulations no longer require expert knowledge. As an example application, we present first results on the nucleation in systems of charged macromolecules with screened Coulomb interactions, a system, that without using FRESHS would have been very challenging to investigate.