# Research Object Crate for Python Protein MD Analysis tutorial

Original URL: https://workflowhub.eu/workflows/287/ro_crate?version=1

# Protein MD Analysis tutorial using BioExcel Building Blocks (biobb) *** This workflow computes a set of Quality Control (QC) analyses on top of an uploaded MD trajectory. QC analyses include positional divergence (RMSd), change of shape (Radius of Gyration), identification of flexible regions (atomic/residue fluctuations), and identification of different molecular conformations (trajectory clustering). *** ## Copyright & Licensing This software has been developed in the [MMB group](http://mmb.irbbarcelona.org) at the [BSC](http://www.bsc.es/) & [IRB](https://www.irbbarcelona.org/) for the [European BioExcel](http://bioexcel.eu/), funded by the European Commission (EU H2020 [823830](http://cordis.europa.eu/projects/823830), EU H2020 [675728](http://cordis.europa.eu/projects/675728)). * (c) 2015-2022 [Barcelona Supercomputing Center](https://www.bsc.es/) * (c) 2015-2022 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/) Licensed under the [Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details. ![](https://bioexcel.eu/wp-content/uploads/2019/04/Bioexcell_logo_1080px_transp.png "Bioexcel")

Author
  Adam Hospital, Genís Bayarri
License
  Apache-2.0

## Contents

Main Workflow: Python Protein MD Analysis tutorial
Size: 5395 bytes
https://github.com/bioexcel/biobb_workflows/blob/master/biobb_wf_protein_md_analysis/python/workflow.env.yml
https://github.com/bioexcel/biobb_workflows/blob/master/biobb_wf_protein_md_analysis/python/README.md
https://github.com/bioexcel/biobb_workflows/blob/master/biobb_wf_protein_md_analysis/python/workflow.yml
https://github.com/bioexcel/biobb_workflows/blob/master/biobb_wf_protein_md_analysis/python/topology.pdb
https://github.com/bioexcel/biobb_workflows/blob/master/biobb_wf_protein_md_analysis/python/trajectory.nc