ACSC - Australasian Computational and Simulation Commons

The ACSC Molecular Simulation Data Repository provides a means for a network of researchers linked through the Australian Research Data Commons (ARDC) to consolidate, store, and distribute high-value data derived from simulations of the dynamic behaviour of complex molecular systems. The form of this data includes everything from single configurations to full simulation trajectories and represents research from disciplines ranging from drug design to materials science to the study of cellular components.

Whether you are interested in becoming a data contributor or simply want to learn how to browse and access simulation data, this guide will provide you with the information you need to start using the ACSC Molecular Simulation Data Repository.

For a list of frequently asked questions, please see the Frequently Asked Questions.

Using CSC-Tools

• Accessing
• Depositing

• For Data Contributors
  • Inclusion Criteria
  • Contribution Prerequisites
    • Creating an ACSC Account
    • Creating an ACSC API Token
    • Accessing UQ RDM Shared Folders
  • Installing csc-tools
    • Requirements
    • Installation
  • Configuring csc-tools
    • Initializing the Configuration File
    • Configuring the API Token
    • Configuring the Export Path
  • Preparing Datasets
    • Structuring Datasets
      • System_Name
      • atbrepo.yaml
      • control
      • energy
      • final-coordinates
      • input-coordinates
      • forcefield-files
      • log
      • miscellaneous
      • reference-coordinates
      • topology
      • trajectory
  • Structuring Metadata
  • Processing Datasets
    • Validating Datasets
  • Exporting Datasets
  • Uploading Datasets

About the ACSC

• Frequently Asked Questions
  • What is the Australasian Computational and Simulation Commons ACSC Molecular Simulation Repository?
  • Where can I find instructions on how to use the Molecular Simulation Repository?
  • Can I log in to the Molecular Simulation Repository Without an Australian Access Federation (AAF) account?
  • How is data curated for inclusion in the Molecular Simulation Repository?
  • I have data that meets the inclusion criteria. How can I submit it to the repository?
  • I have a question that is not answered here. How can I contact the ACSC?
• List of Contributors