MOptima Manual
This manual is written for the package website. It is organized by user workflow rather than by source code, so future features can be added as new chapters without rewriting the whole document.
What MOptima does
MOptima is a desktop molecular workflow application built around five connected parts:
- A 3D molecule viewer
- A visual molecule editor
- Setup panels for optimization, conformer generation, and other classical structure workflows
- Result tabs with visualization for these workflows
- An xTB molecular-orbital and energy-level viewer with PDF export
The application starts a local service in the background and keeps the full workflow inside one desktop interface. In practice, a typical session is:
- Create or open a project.
- Import or build a molecule.
- Edit atoms, bonds, angles, or torsions.
- Run a single task or a process task.
- Review the generated result tabs.
- Save the project or export figures and reports.
How to use this manual
- Start with the interface chapter if you are new to the program.
- Read the mouse chapter before using the 3D editor.
- Follow the workflow chapters in order for a first project.
- Read the Batch Mode chapter before working with multiple molecules in one session.