Lectures and Workshops

CCMSI hosts a continuous sequence of lectures and hands-on workshops that bridge theoretical foundations with day-to-day computational practice. Sessions are designed for progressive mastery: introductory modules emphasize correct job setup and output diagnostics; intermediate modules cover performance profiling and scaling on shared clusters; advanced modules examine error propagation, uncertainty quantification, and the design of publishing-ready computational appendices. Materials are updated as software evolves, with attention to licensing and citation.

Workshop Topics

• Basis-set convergence strategies and composite methods.
• Implicit versus explicit solvation; hybrid approaches and best practices.
• Trajectory analysis for molecular dynamics: sampling adequacy and visualization.
• Automation and workflow reproducibility using scripts and job templates.
• Preparing clear, accessible figures and tables for peer-reviewed manuscripts.

Each workshop includes a checklist of diagnostics, example input decks, and annotated output snippets that highlight common pitfalls and remedies. Participants are encouraged to adapt templates to their own problems while preserving metadata and provenance sufficient for independent verification.