/RCBS.py-examples

Primary LanguageJupyter Notebook

RCBS.py Examples

Repository containing Jupyter Notebooks (and eventually Python scripts) exemplifying how to use RCBS.py and what it is capable of. Example file to illustrate the code are also included.

md_analyser

Folder for storing the examples related to the md_analyser submodule.

It contains the following notebooks and example files:

  • trajectory_analysis_and_frame_extraction.ipynb: Notebook illustrating all the measurements that can be done with the submodule on a real example, as well as the application of criteria to the measurements and the extraction of the frames that satisfy the criteria.
  • parameters.prmtop: parameters in the AMBER format for the DHA/human12LOX Michaelis complex.
  • trajectory.nc: trajectory file in the NetCDF format containing 10 frames of the production stage of a MD of the DHA/human12LOX Michaelis complex.