hbond_network
Build water hydrogen-bond networks and report coordination statistics, enabling assessment of clathrate-hydrate cage quality via tetrahedral H-bond counts.
Instructions
Build the water hydrogen-bond network and report coordination statistics.
A well-formed clathrate framework has ~4 H-bonds per water (tetrahedral).
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| box | No | Periodic box in nm (3/6/9 values). If omitted, read from get_symmetry. | |
| rcut_nm | No | O-O distance cutoff in nm. | |
| angle_deg | No | Donor H-O...O angle cutoff in degrees. | |
| selection | No | Selection of the water system. | all |
| object_name | No | Object whose box to use. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||