MOptima
Chapter 07

Single Tasks

Source: docs/manual/07-single-tasks.md

Single tasks are direct calculations applied to the current working structure.

Energy

Use the energy task when you want a quick numerical evaluation of the current geometry without generating a full optimization pathway.

The energy task is the fastest way to evaluate the current structure without launching a longer workflow.

Typical use cases:

  • Compare two edited structures.
  • Check whether a manual change is reasonable.
  • Screen a structure before a longer workflow.

Geometry optimization

Use optimization when you want MOptima to relax the current structure to a more stable geometry.

Typical use cases:

  • Refine an imported geometry.
  • Clean up a manually edited structure.
  • Prepare a better starting point for conformer generation or QM setup.
Geometry optimization refines the current structure and opens a result tab for review.

Generate conformers

Use this when you want a broader structural search over accessible conformations.

Process tasks create structure sets or workflow series instead of a single scalar result.

Reading the output

Single-task results open in result tabs. Keep the Editor tab for manual work and use result tabs to inspect calculated output without losing the active editing context.