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 handdrawn 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.
