rmsd
Calculate root-mean-square deviation (RMSD) for a selected atom set across a trajectory, with optional alignment to a reference frame. Returns per-frame values and summary statistics.
Instructions
RMSD of a selection across a trajectory relative to a reference frame.
With align=True each frame is first least-squares fitted onto the
reference (rigid-body alignment) before measuring RMSD. Returns a per-frame
series plus min/max/mean (Angstrom).
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| align | No | ||
| selection | No | protein and name CA | |
| structure | Yes | ||
| trajectory | Yes | ||
| reference_frame | No |