hbond_network
Build the water-water hydrogen-bond network from a trajectory frame, reporting bond count and average coordination to identify clathrate-hydrate cages.
Instructions
Build the water-water hydrogen-bond network for a frame and report bond count and average coordination (the substrate for cage identification). rcut is the O-O cutoff (nm), theta the H-O...O angle cutoff (degrees).
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| path | Yes | ||
| rcut | No | ||
| frame | No | ||
| theta | No | ||
| topology | No |