From: James Melville (jlmelville_at_yahoo.co.uk)
Date: Mon Feb 07 2005 - 21:27:47 CST

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

        
        
                
___________________________________________________________
ALL-NEW Yahoo! Messenger - all new features - even more fun! http://uk.messenger.yahoo.com