From: Dimitrova, Maria (
Date: Thu Sep 03 2015 - 07:34:49 CDT


I am trying to find the RMSD for geometries optimized at different levels of theory, so in the RMSD Tool window I have the initial structure as an XYZ file and the calculated one in Molden format. The problem is that when I try doing alignment, I get the error message:

Error: measure to fit: no atoms selected

I have tried to enter 'all', 'index 0 to 103', 'name c' but neither lets me proceed.

What am I supposed to enter in the field, so that I could align the heavy atoms at least? Possibly the hydrogens, too.

Best regards,