Root-mean-square deviation (RMSD) of two XYZ structures.

The root-mean-square deviation (RMSD) is calculated, using Kabsch algorithm (1976) for rotation, between two cartesian coordinates (.xyz) files.

Usage

python calculate_rmsd.py molecule1.xyz molecule2.xyz

Same molecule, but translated in space

python calculate_rmsd.py examples/ethane.xyz examples/ethane_trans.xyz

Same molecule, two forcefield minimizations

python calculate_rmsd.py examples/ethane.xyz examples/ethane_mini.xyz

Same structure, different bondlengths

python calculate_rmsd.py examples/ethane.xyz examples/ethane_bond.xyz

Jimmy Charnley Kromann and Lars Bratholm

Name		Name	Last commit message	Last commit date
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examples		examples
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
calculate_rmsd.py		calculate_rmsd.py