Another more visual way to inspect those distances is to load your
distance restraints and the lowest energy (or other model) structure in
vmd-xplor and play with the distance violation cutoff (from 0 to those
bounds)...
On 3/12/20 11:18 AM, Charles Schwieters wrote:
Hello Miranda--
I was wondering if there was a way for Xplor to generate a file with
calculated distances for all of my NOE restraints, not just the
violations which I see in the .sa files. Just trying to compare
calculated distances to my upper and lower bounds to see which ones
are close to the edge.
Sure! If you have a line like
pot = create_NOEPot(name,file)
in your python script, add this following line:
pot.setShowAllRestraints( True )
Of course, a custom analysis script would be simple to write in this
circumstance, but the above will get all of the required information
in the .viols files.
best regards--
Charles
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