The Molecular Group (also called the Molecule Group) is a DL_FIELD jargon. It is a name or label given to a group of atoms and molecules in a system configuration. It is a convenient way to differentiate different classes of molecules in the system.

For example, in a solution model, solute molecules can be grouped in a Molecular Group that is different from that of solvent molecules. Subsequently, two groups of molecules will be defined in DL_POLY's FIELD file. The Molecular Group names will appear as the molecules directive and ends with a finish directive in the FIELD file. Obviously, no direct chemical bond is allowed between two different Molecular Groups.

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