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get_xyz_grrm_IRC_step_advv

esta.grrmBag.get_xyz_grrm_IRC_step_advv

get_xyz_IRC_steps(file_saddleIRC)

given the IRC path data obtained from saddle+IRC calculations, find the IRC path in a file

Parameters:

  • file_saddleIRC –

    name of the file obtained from grrm SADDLE+IRC calculations

Returns:

  • IRC path for forwards and backward path connecting transition states –