I'm new to Rosetta and learning demos.
to calculate ddG by mutation, but the average difference between dg_wt
and dg_mut converges to zero, of all 5 mutations in the demo.
I used the command below to calculate scores, using a relaxed structure
calculated before. The mutation_script.xml is attached, same as provided
in the demo except removing <Add mover_name=relax/>.
I noticed that no residues around the mutation moved by <PackRotamersMover>,
but others moved, therefore I suspect "jump=3" option of <DDG> filter,
though I don't understand the jump number meaning well.
Where should I find a description of the jump number?
Or, is there anything I forgot to calculate ddG?