hydrate_order_params
Compute clathrate-hydrate water order parameters F3 and F4 to distinguish hydrate crystals from liquid or ice-Ih in molecular dynamics trajectories.
Instructions
Compute clathrate-hydrate water order parameters F3 (tetrahedrality) and F4 (<cos 3phi>) for a frame. F4 ~ 0.7-0.95 indicates hydrate/crystalline order, ~0 liquid, negative ice-Ih. Units are nm; for .gro the native nm parser is used. This is the differentiating capability no other MCP offers.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| path | Yes | ||
| frame | No | ||
| cutoff | No | ||
| topology | No |