CG fiber dataset

The MDAnalysisData.CG_fiber module contains a coarse-grained MD trajectory showing the self-assembly of an amphiphilic molecule.

fetch_CG_fiber([data_home, download_if_missing])

Load the CG fiber self-assembly trajectory

CG fiber dataset

MD trajectory showing the self-assembly of an amphiphilic molecule.

The topology is contained in the PSF file (CHARMM format). The trajectory is contained in the DCD file (CHARMM/NAMD format).

Notes

Data set characteristics:

size:

213 MB

number of trajectories:

1

creator:

Aysenur Iscen

URL:

https://figshare.com/articles/126chains_dcd/7259915

license:

CC-BY 4.0

MDAnalysisData.CG_fiber.fetch_CG_fiber(data_home=None, download_if_missing=True)[source]

Load the CG fiber self-assembly trajectory

Parameters:

  • data_home (optional, default: None) – Specify another download and cache folder for the datasets. By default all MDAnalysisData data is stored in ‘~/MDAnalysis_data’ subfolders. This dataset is stored in <data_home>/CG_fiber.

  • download_if_missing (optional, default=True) – If False, raise a IOError if the data is not locally available instead of trying to download the data from the source site.

Returns:

  • dataset (dict-like object with the following attributes:)

  • dataset.topology (filename) – Filename of the topology file

  • dataset.trajectory (filename) – Filename of the trajectory file

  • dataset.DESCR (string) – Description of the trajectory.

See CG fiber dataset for description.