Selecting atoms using groups

GSL allows you to select atoms using the previously constructed groups of atoms.

Creating groups

Before selecting using groups, you must construct them. This is typically done within your workflow or by loading predefined groups, e.g. from NDX files.

Selecting groups

  • Syntax:

    group GroupName1 GroupName2

    Or simply:

    GroupName1 GroupName2

  • Example:

    Protein Membrane

    Selects all atoms in the groups named "Protein" and "Membrane".

Important: If a specified group does not exist, an error will be raised.

Loading groups from NDX files

If you've loaded an NDX file using System::read_ndx, you can utilize groups defined within that file.

Note: If a program using groan_rs loads an NDX file, you will typically be able to select groups defined in the NDX file.

Groups with multiple words

For groups with names comprising multiple words, enclose the group name in quotes.

  • Example:

    Protein 'My Lipids'

    Selects atoms in the "Protein" group and the "My Lipids" group.