# Lysozyme in water full no MPI

Lysozyme in water full COMPSs application

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_full_no_mpi.py
  Size: 8868
  Format: text/plain
- complete_graph.svg
  Size: 31230
  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"}>]]
- App_Profile.json
  Size: 3278
  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: 604
  Format: text/plain
- FULL_NO_MPI.yaml
  Size: 613
  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.py
  Size: 7601
  Format: text/plain
- lysozyme_in_water_full_singularity.py
  Size: 10194
  Format: text/plain
- lysozyme_in_water_full.py
  Size: 8973
  Format: text/plain
- launch_full_no_mpi.sh
  Size: 1675
- 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: 577594
- 1aki_em.tpr
  Size: 1280044
- 1aki_em_energy.edr
  Size: 8976
- 1aki_ions.tpr
  Size: 1279304
- 1aki_newbox.gro
  Size: 88246
- 1aki_potential.png
  Size: 7939
- 1aki_potential.xvg
  Size: 2181
- 1aki_solv.gro
  Size: 1525186
- 1aki_solv_ions.gro
  Size: 1524475
- 1u3m.gro
  Size: 82046
- 1u3m.top
  Size: 537928
- 1u3m_em.tpr
  Size: 1416272
- 1u3m_em_energy.edr
  Size: 8976
- 1u3m_ions.tpr
  Size: 1415196
- 1u3m_newbox.gro
  Size: 82046
- 1u3m_potential.png
  Size: 7471
- 1u3m_potential.xvg
  Size: 2167
- 1u3m_solv.gro
  Size: 1837046
- 1u3m_solv_ions.gro
  Size: 1836965
- 1xyw.gro
  Size: 80112
- 1xyw.top
  Size: 524004
- 1xyw_em.tpr
  Size: 1408872
- 1xyw_em_energy.edr
  Size: 8780
- 1xyw_ions.tpr
  Size: 1407844
- 1xyw_newbox.gro
  Size: 80112
- 1xyw_potential.png
  Size: 8523
- 1xyw_potential.xvg
  Size: 2142
- 1xyw_solv.gro
  Size: 1845237
- 1xyw_solv_ions.gro
  Size: 1845066
- POTENTIAL_RESULTS.png
  Size: 4308
- compss-4055071.out
  Size: 4887
  Format: text/plain
- compss-4055071.err
  Size: 224
  Format: text/plain