chemtools.utils.output.print_vmd_script_vector_field

chemtools.utils.output.print_vmd_script_vector_field(scriptfile, xyz, vector_centers, vector_directions)[source]

Generate VMD (Visual Molecular Dynamics) script for visualizing xyz file as a vector field.

Parameters:
  • scriptfile (str) – Name of VMD script file to generate.
  • xyz (str) – Name of the xyz file
  • vector_centers (np.ndarray(N, 3)) – Coordinates of the centers of each vector
  • vector_directions (np.ndarray(N, 3)) – Vector at each coordinate