Align to Inertial Principal Axes

Manipulator

The node moves the centre of mass to the origin and rotates the molecule to align the co-ordinate axes with the inertial principal axes (or inertial reference frame). The first principal axis will be aligned to the x-axis.

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Input Ports

  1. Type: Data SDF or Mol table of molecules for processing

Output Ports

  1. Type: Data Table with molecules aligned to their Inertial Principal Axes

Find here

Community Nodes > Vernalis > Principal Moments of Inertia (PMIs)

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