VMD-L Mailing List
From: James Melville (jlmelville_at_yahoo.co.uk)
Date: Mon Feb 07 2005 - 21:27:47 CST
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Dear list,
I would like to carry out an RMSD minimising fit
between two selections of atoms. However, I am
prevented from using the fit command of atomselect,
because the atoms I wish to match up are in an
arbitrary order in the PDB file.
I had thought about calling an atomselect for each
atom, and writing it to disk, then using mol new and
mol addfile to get them in the order I want. But this
adds them to a new frame each time, and I can't work
out how to do an atomselect across frames.
Is there a way to merge atomselects or to select atoms
from different frames? Or is there an easier way to do
this?
Cheers,
James
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