Lysozyme in water full version, using dataset_small

Lysozyme in water full COMPSs application, using dataset_small

Publisher

[<#ROCrate::Organization https://ror.org/05sd8tv96 @properties={"@id"=>"https://ror.org/05sd8tv96", "@type"=>"Organization", "name"=>"Barcelona Supercomputing Center"}>]

License

Apache-2.0

Contents

• lysozyme_in_water.py
  Size: 7601
  Format: text/plain
• complete_graph.svg
  Size: 28082
  Format: [["image/svg+xml", <#ROCrate::ContextualEntity https://www.nationalarchives.gov.uk/PRONOM/fmt/92 @properties={"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/92", "@type"=>"WebSite", "name"=>"Scalable Vector Graphics"}>]]
• lysozyme_in_water_full_no_mpi.py
  Size: 8868
  Format: text/plain
• App_Profile.json
  Size: 2295
  Format: ["application/json", <#ROCrate::ContextualEntity https://www.nationalarchives.gov.uk/PRONOM/fmt/817 @properties={"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/817", "@type"=>"WebSite", "name"=>"JSON Data Interchange Format"}>]
• compss_submission_command_line.txt
  Size: 755
  Format: text/plain
• ro-crate-info.yaml
  Size: 651
  Format: ["YAML", <#ROCrate::ContextualEntity https://www.nationalarchives.gov.uk/PRONOM/fmt/818 @properties={"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/818", "@type"=>"WebSite", "name"=>"YAML"}>]
• lysozyme_in_water_full_singularity.py
  Size: 10194
  Format: text/plain
• lysozyme_in_water_full.py
  Size: 8957
  Format: text/plain
• launch_full.sh
  Size: 1565
• energy.selection
  Size: 3
• genion.group
  Size: 3
• ions.mdp
  Size: 1044
• minim.mdp
  Size: 971
• 1aki.pdb
  Size: 109917
• 1u3m.pdb
  Size: 2998215
• 1xyw.pdb
  Size: 2918025
• 1aki.gro
  Size: 88246
• 1aki.top
  Size: 577586
• 1aki_em.tpr
  Size: 1280044
• 1aki_em_energy.edr
  Size: 8976
• 1aki_ions.tpr
  Size: 1279304
• 1aki_newbox.gro
  Size: 88246
• 1aki_potential.xvg
  Size: 2142
• 1aki_solv.gro
  Size: 1525186
• 1aki_solv_ions.gro
  Size: 1524475
• 1u3m.gro
  Size: 82046
• 1u3m.top
  Size: 537920
• 1u3m_em.tpr
  Size: 1416272
• 1u3m_em_energy.edr
  Size: 8976
• 1u3m_ions.tpr
  Size: 1415196
• 1u3m_newbox.gro
  Size: 82046
• 1u3m_potential.xvg
  Size: 2160
• 1u3m_solv.gro
  Size: 1837046
• 1u3m_solv_ions.gro
  Size: 1836965
• 1xyw.gro
  Size: 80112
• 1xyw.top
  Size: 523996
• 1xyw_em.tpr
  Size: 1408872
• 1xyw_em_energy.edr
  Size: 8780
• 1xyw_ions.tpr
  Size: 1407844
• 1xyw_newbox.gro
  Size: 80112
• 1xyw_potential.xvg
  Size: 2144
• 1xyw_solv.gro
  Size: 1845237
• 1xyw_solv_ions.gro
  Size: 1845066