Compute

Ad hoc

A mode specifying crude values for parameters missing in a given molecular mechanics force field. This stops warnings about missing parameters. Ad hoc is convenient for preliminary optimization of hand-drawn molecules.

Energy

Energy calculation in the current force field.

Gradient

Gradient calculation in the current force field.

Dynamics

Molecular dynamics simulations.

Optimize

Geometry optimization in the current molecular mechanics force field.

Remove clashes

Makes short geometry optimization to remove atoms clashes.