Phase 1: Internal

Addressing Research Field Specific Demands:

• Data Content: Ensuring that data content meets the unique requirements of our research fields, including granularity, format, and quality standards.

• Analysis Code: Developing and maintaining analysis code that is robust, efficient, and tailored to the intricacies of MD simulations.

• Metadata and Documentation: Providing comprehensive metadata and documentation to enhance the interpretability, reproducibility, and reuse of research findings.

Formulating Submission Procedures:

• Establishing clear procedures for the submission of research outputs, including replication packages, to ensure consistency and quality control.

• Human monitoring mechanisms will be defined to oversee the submission process and ensure adherence to established procedures.

Revision Procedures for Replication Packages:

• Developing procedures to revise replication packages as needed, particularly in response to paper revision cycles, to ensure that they remain accurate and up-to-date.

Pilot Phase Implementation:

• Estimating the required storage space for the pilot phase implementation and defining an appropriate storage solution in consultation with stakeholders.

• Preliminary definitions of submission and revision procedures will be drawn up for phase 1 implementation, with feedback sought from management teams and staff meetings before initiating the pilot phase.

Feedback and Evaluation:

• Conducting surveys with AMOLF group leaders to gather feedback on the effectiveness of replication package creation and storage/access solutions.

• Evaluating factors such as data access/reuse facilitation, time costs, and success/failure anecdotes to refine best practices and optimize workflows.