PEG polymer dataset

The MDAnalysisData.PEG_1chain module contains a coarse-grained MD trajectory showing the self-assembly of an amphiphilic molecule.

fetch_PEG_1chain([data_home, ...])

Load the PEG polymer trajectory

PEG polymer dataset

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

The topology is contained in the PRMTOP file (AMBER format). The trajectory is contained in the NETCDF (.nc) file (AMBER format).

Notes

Data set characteristics:

size:

10 MB

number of trajectories:

1

creator:

Micaela Matta

URL:

https://figshare.com/articles/PEG_single_chain/7325774

license:

CC-BY 4.0

MDAnalysisData.PEG_1chain.fetch_PEG_1chain(data_home=None, download_if_missing=True)[source]

Load the PEG polymer 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 PEG polymer dataset for description.