order_parameter
Compute F3 or F4 water order parameters to distinguish hydrate, liquid, and ice phases in clathrate-hydrate systems.
Instructions
Compute the F3 or F4 water order parameter for a clathrate-hydrate system.
F4 ~ 0.7-0.95 = hydrate, ~0 = liquid, ~ -0.4 = ice Ih. F3 <= 0.04 = hydrate-like.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| box | No | Periodic box in nm: 3 (orthorhombic), 6 (lx,ly,lz,xy,xz,yz), or 9 (GROMACS). If omitted, read from get_symmetry. | |
| kind | No | 'f4' (torsional) or 'f3' (three-body angular). | f4 |
| selection | No | Selection of the water system. | all |
| object_name | No | Object whose box to use (defaults to the selection's object). |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||