Polyply: A python suite for facilitating simulations of macromolecules and nanomaterials

Fabian Grünewald, Riccardo Alessandri, Peter C Kroon, Luca Monticelli, Paulo C T Souza, Siewert J Marrink*

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

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Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is a major bottleneck, especially for high throughput protocols and for complex multi-component systems. To eliminate this bottleneck, we present the polyply software suite that provides 1) a multi-scale graph matching algorithm designed to generate parameters quickly and for arbitrarily complex polymeric topologies, and 2) a generic multi-scale random walk protocol capable of setting up complex systems efficiently and independent of the target force-field or model resolution. We benchmark quality and performance of the approach by creating realistic coordinates for polymer melt simulations, single-stranded as well as circular single-stranded DNA. We further demonstrate the power of our approach by setting up a microphase-separated block copolymer system, and by generating a liquid-liquid phase separated system inside a lipid vesicle.

Originele taal-2English
Aantal pagina's12
TijdschriftNature Communications
Nummer van het tijdschrift1
StatusPublished - jan-2022

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