Automated Analysis of Soft Matter Interfaces, Interactions, and Self-Assembly with PySoftK

Abstract

Molecular dynamics simulations have become essential tools in the study of soft matter and biological macromolecules. The large amount of high-dimensional data associated with such simulations does not straightforwardly elucidate the atomistic mechanisms that underlie complex materials and molecular processes. Analysis of these simulations is complicated: the dynamics intrinsic to soft matter simulations necessitates careful application of specific, and often complex, algorithms to extract meaningful molecular scale understanding. There is an ongoing need for high-quality automated computational workflows to facilitate this analysis in a reproducible manner with minimal user input. In this work, we introduce a series of molecular simulation analysis tools for investigating interfaces, molecular interactions (including ring–ring stacking), and self-assembly. In addition, we include a number of auxiliary tools, including a useful function to unwrap molecular structures that are greater than half the length of their corresponding simulation box. These tools are contained in the PySoftK software package, making the application of these algorithms straightforward for the user. These new simulation analysis tools within PySoftK will support high-quality, reproducible analysis of soft matter and biomolecular simulations to bring about new predictive understanding in nano- and biotechnology.