Overview

Purpose

MOptima is designed to let you move from a raw molecular structure to a reviewed result without leaving the main application window. Instead of splitting editing, setup, calculation, and result inspection across multiple tools, MOptima keeps them in one project-driven workflow.

Core capabilities

Molecule creation and import

• Draw a structure in the built-in sketch workflow using Ketcher.
• Enter a SMILES string and convert it to a 3D-ready structure.
• Open supported structure files and continue working from the imported geometry.

Interactive editing

• Select atoms directly in the 3D viewer.
• Modify bonds, angles, and torsions through dedicated editing modes.
• Edit atom identity or remove atoms.
• Clean or repair a structure before calculation.

Task execution

• Run a single energy evaluation.
• Run geometry optimization.
• Generate conformers.
• Locate lower-energy conformers.
• Perform a PES scan on a bond, angle, or torsion.

Project-based work

• Save the current state as a project file.
• Reload a previous project with its related files.
• Keep generated task outputs under the project folder.

QM-oriented workflow

• Prepare QM jobs from the application interface.
• Manage QM-related tabs in a dedicated container.
• Inspect parsed results after calculations complete.

Recommended first-session path

If this is your first time using MOptima, the shortest productive route is:

1. Create a new project.
2. Import a molecule from SMILES or a file.
3. Read Mouse and View Controls.
4. Use the Edit panel to confirm the structure.
5. Run an energy or optimization task.
6. Review the generated result tab and save the project.

Design principle

The interface is workflow-centered. Menus launch actions, the left-side panel defines the active task, the central viewer handles geometry interaction, and result tabs store the output of each calculation step.