VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Sun Jul 30 2023 - 07:05:50 CDT

Hello VMD Community, for the above topic:

my VMD OpenGL Display is exhibiting my original psf file generated
via my original input/outputs in the top frame of the Scan Torsion Tab.
Subsequent to generating my .log file, exhibited as output.out via ORCA,
I clicked Load Dihedral Scan Output File but my 19 iterations of my new
dihedral optimized models are not aligned with the original psf file. I
tried
utilizing RMSD Calculator and RMSD Trajectory, however, after executing
align both exhibit Error: Measure Fit: no atoms selected. Is there a way
to
superimpose these two images or because there has been 19 iterations I
must instead load each separately?

Thanks if you know:)
Joel 🚀