A string reaction coordinate for the folding of a polymer chain

Christian Leitold; Wolfgang Lechner; Christoph Dellago

doi:10.1088/0953-8984/27/19/194126

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arXiv · 1501.03936

A string reaction coordinate for the folding of a polymer chain

Christian Leitold·Wolfgang Lechner·Christoph Dellago

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Abstract

We investigate the crystallization mechanism of a single, flexible homopolymer chain with short range attractions. For a sufficiently narrow attractive well, the system undergoes a first-order like freezing transition from an expanded disordered coil to a compact crystalline state. Based on a maximum likelihood analysis of committor values computed for configurations obtained by Wang-Landau sampling, we construct a non-linear string reaction coordinate for the coil-to-crystal transition. In contrast to a linear reaction coordinate, the string reaction coordinate captures the effect of different degrees of freedom controlling different stages of the transition. Our analysis indicates that a combination of the energy and the global crystallinity parameter Q6 provide the most accurate measure for the progress of the transition. While the crystallinity parameter Q6 is most relevant in the initial stages of the crystallization, the later stages are dominated by a decrease in the potential energy.

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Christian Leitold, Wolfgang Lechner, Christoph Dellago. 2015-01-16. A string reaction coordinate for the folding of a polymer chain. https://doi.org/10.1088/0953-8984%2F27%2F19%2F194126

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