Calculate root-mean-square deviation (RMSD) between two sets of cartesian coordinates (XYZ or PDB format), using rotation (fx. Kabsch algorithm), atom reordering (fx. Hungarian algorithm), and axis reflections, resulting in the minimal RMSD.
Calculate Root-mean-square deviation (RMSD) of Two Molecules Using Rotation
The root-mean-square deviation (RMSD) is calculated, using Kabsch algorithm (1976) or Quaternion algorithm (1991) for rotation, between two Cartesian coordinates in either .xyz or .pdb format, resulting in the minimal RMSD.
You have molecule A and B and want to calculate the structural difference between those two. If you just calculate the RMSD straight-forward you might get a too big of a value as seen below. You would need to first recenter the two molecules and then rotate them unto each other to get the true minimal RMSD. This is what this script does.
|RMSD 2.50||RMSD 1.07||RMSD 0.25|
- Calculate Root-mean-square deviation (RMSD) of Two Molecules Using Rotation, GitHub, http://github.com/charnley/rmsd, <git commit hash or version number>
- Kabsch algorithm:
- Kabsch W., 1976, A solution for the best rotation to relate two sets of vectors, Acta Crystallographica, A32:922-923, doi: http://dx.doi.org/10.1107/S0567739476001873
- Quaternion algorithm:
- Michael W. Walker and Lejun Shao and Richard A. Volz, 1991, Estimating 3-D location parameters using dual number quaternions, CVGIP: Image Understanding, 54:358-367, doi: http://dx.doi.org/10.1016/1049-9660(91)90036-o
Please cite this project when using it for scientific publications.
Easiest is to get the program vis PyPi under the package name rmsd,
pip install rmsd
or download the project from GitHub via
git clone https://github.com/charnley/rmsd
There is only one Python file, so you can also download calculate_rmsd.py and put it in your bin folder.
wget -O calculate_rmsd https://raw.githubusercontent.com/charnley/rmsd/master/rmsd/calculate_rmsd.py chmod +x calculate_rmsd
Use calculate_rmsd --help to see all the features. Usage is pretty straight forward, call calculate_rmsd with two structures in either .xyz or .pdb. In this example Ethane has the exact same structure, but is translated in space, so the RMSD should be zero.
calculate_rmsd tests/ethane.xyz tests/ethane_translate.xyz
It is also possible to ignore all hydrogens (useful for larger molecules where hydrogens move around indistinguishable) and print the rotated structure for visual comparison. The output will be in XYZ format.
calculate_rmsd --no-hydrogen --print tests/ethane.xyz tests/ethane_mini.xyz
If the atoms are scrambled and not aligned you can use the --reorder argument which will align the atoms from structure B unto A. Use --reorder-method to select what method for reordering. Choose between Hungarian (default), distance (very approximate) and brute force (slow).
calculate_rmsd --reorder tests/water_16.xyz tests/water_16_idx.xyz
It is also possible to use RMSD as a library in other scripts, see example.py for example usage.
Submit issues or pull requests on GitHub.
Please note that we are using black with line length of 79. Easiest way to abide to the code standard is to install the following packages.
pip install black flake8 autoflake isort pytest
make format test lint
to auto-format and test the code.
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
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