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Published December 21, 2022 | Version 1.0
Journal article Open

Unbreaking assemblies in molecular simulations with periodic boundaries

Authors/Creators

  • 1. University of Helsinki
  • 2. University of Groningen

Description

This data set contains all examples shown in figure 2 of the associated manuscript. Every example contains the original GRO, XTC, TPR and a folder called `whole` which contains the whole.gro, whole.xtc and a README with the input parameters. For the Hii example there is also a segmentation folder which contains the output of the leaflet segmentation.

- dipeptides

- self-assembly

- inverted hexagonal

- large vesicle

Notes

The code for mdvwhole can be installed with `pip install mdvwhole` (python >= 3.8). The code is available at `https://github.com/BartBruininks/mdvwhole`.

Files

Files (2.4 GB)

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md5:5ec5ec1315cd3f1f987e104aff58223d
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