MOptima
Chapter 04

Projects and File Organization

Source: docs/manual/04-project-workflow.md

New project

Use Project -> New Project to start a clean session. This resets the working context so you can import or build a new structure without mixing it with an earlier job.

The Project menu is the main entry point for creating, loading, and managing MOptima project files.

Open project

Use Project -> Load Project to reopen a saved session. MOptima stores the main project file together with a companion folder that holds generated task data and related artifacts.

Save project

Save regularly, especially after:

  • Importing a new structure.
  • Finishing an edit sequence.
  • Generating a new result tab.
  • Preparing QM data.

File organization

When a project is saved, MOptima uses a paired structure:

  • One main project file.
  • One companion folder with generated content.

This makes it easier to keep calculation history, intermediate structures, and exported outputs together.

A saved MOptima project is stored as a project file plus a companion folder that contains generated workflow data.

Use one project per study question. If you are testing unrelated molecules or unrelated scan strategies, create separate projects instead of overloading one file.