MOptima

MOptima

A desktop molecular workflow suite unifies 3D viewer, visual editor, and classical & QM calculation workflows into a single project-driven desktop application.
Build, edit, calculate, and review — all in one place.

Open the manual Quick start
Structure
3D View and Edit
Engine
MM + QM + External
Capabilities

Multiple functions, One workspace

MOptima keeps building, editing, task setup, and result review connected in a single desktop workspace.

Build and import

Start from SMILES, supported structure files, or the integrated sketch workflow, then continue in one project.

Import & build →

Edit with selection

Pick atoms in the 3D viewer and refine bonds, angles, torsions, atom identity, and cleanup actions from task panels.

Editing & selection →

Run structure tasks

Launch energy, optimization, conformer, low-energy search, and PES scan workflows without leaving the editor.

Single tasks →

Keep result history

Review calculation output in result tabs that stay connected to the project record and generated files.

Results & reports →

Prepare QM workflows

Set up QM jobs, manage dedicated QM tabs, and inspect parsed results from the same desktop workspace.

QM workflow →

Handle batches

Separate multi-molecule inputs into batch cards so related structures can be reviewed with consistent controls.

Batch mode →
A typical session

Six steps, One window

The desktop task surface keeps frequently used chemistry actions close to the viewer while preserving project and result context.

  1. 1Create or open a project
  2. 2Import or build a molecule
  3. 3Edit atoms, bonds & torsions
  4. 4Run a single or process task
  5. 5Review the result tabs
  6. 6Save, export & report
Supported platforms

Runs where you work

MOptima is built and tested for 64-bit desktop systems. Older OS versions than those listed below are not supported.

Windows

Windows 10 and Windows 11 (x64). The xTB engine is bundled — download, unzip, and run.

Linux

Ubuntu 22.04 LTS or newer (x64), and comparable distributions (Debian 12+, RHEL 9+).

macOS

macOS 13+ on Intel and macOS 14+ on Apple Silicon.

* The xTB engine is licensed separately (LGPL-3.0, Grimme group) and is not bundled. MOptima can download it on demand from the first-launch prompt or from Tools > Download > xTB. On Linux and macOS, the included engines/install_xtb.sh helper remains available as a manual alternative.

Browse the manual

Manual chapters

Organized by user workflow rather than by source code. New to MOptima? Start with the overview, then read the mouse controls before the 3D editor.

01OverviewWhat MOptima does and the shortest path through your first session. 02Interface and NavigationThe menu bar, workflow sidebar, 3D viewer, and tab area at a glance. 03Mouse and View ControlsRotate, pan, zoom, and pick atoms directly in the 3D viewer. 04Projects and File OrganizationCreate, save, and reload projects and their companion files. 05Importing and Building MoleculesStart from a sketch, a SMILES string, or an imported structure file. 06Editing and SelectionSelection-driven editing of atoms, bonds, angles, and torsions. 07Single TasksEnergy and geometry optimization on the current working structure. 08Process TasksConformer generation and low-energy conformer search pipelines. 09QM WorkflowPrepare, organize, and review quantum-chemistry jobs in one place. 10Results, Export, and ReportsResult tabs, viewer snapshots, and shareable reports. 11Batch ModeReview many molecules from a single import without leaving the editor. 12Installation and Platform NotesPlatform requirements, xTB install, and remote desktop notes. 13LicensingFree and Basic tiers; updates, bug-fixes, and offline grace.

Ready to walk through your first project?

The shortest productive route is laid out step by step in the overview chapter.

Start the overview