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. Ad hoc is automatically switched on when the Quantum calculations theme is selected and it should be switched off for normal calculations in molecular mechanics force fields.

Energy

Energy calculation in the current force field.

Gradient

Gradient calculation in the current force field.

Dynamics

Molecular dynamics simulations. They can be carried out using Ascalaph itself or the external application MDynaMix.

Optimize

Geometry optimization in the current molecular mechanics force field.