Subgraph Coordinates [1]

This modifier writes each connected subgraph (molecule) as a separate XYZ file.

Command line

-sub
--subgraph-coords
Output filename base.
Default: subgraphCoordinates.xyz

Example

MakroLyzer -xyz polymer.xyz -sub mySubgraphCoordinates.xyz

Output

Each subgraph is written to <base>_frag<ID>.xyz with an incremented fragment ID starting at 1. Each file contains element symbols and coordinates.