Density Restraints
For the structure refinement we need to compute the forces on the
atoms that move them into the density.
We derive forces by comparing the target density with a density that
is computed from the coordinates of the model, the model density.
The goal is to minimize the difference between the target and the model
density:
Target density,
Model density,
Difference density.
Since experimental density map often contain a significant amount
of noise, we compute a stochastic gradient that is more robust
than an analytical gradient. For this a set of
map_probe_n (see parameter
file) vectors are randomly chosen from within a given search radius (
map_probe_sig) around
each atom.
The obtained vectors are weighted by the difference density at this point and
then averaged. This averaged vector is used to move the atom.