From Scratch

Defining a species from scratch

There are a couple of basic methods for creating simple species within the Dissolve GUI.

Atomic Species

Atomic species such as individual ions or noble gas atoms can be created from the main menu:

Species ⇨ Create… ⇨ Atomic…

This brings up a periodic table from which the desired element can be selected. Once created, a suitable atom type must be created and assigned to the species (see Applying Forcefields).

Drawing by Hand

Dissolve has a species editor tool in which any species can be drawn by hand, although this is only really recommended for relatively simple molecules. From the main menu:

Species ⇨ Create… ⇨ Draw…

The principal role of this species editor is to create a basic species that contains the correct atoms and connectivity (i.e. bonds) between them. A badly-drawn species is not a problem, as one must still apply a forcefield to it and, once this is done, the geometry can be cleaned up by energy-minimising the species.

Last modified February 24, 2023: Docs 1.0 (#1221) (6f6c04b7e)