The following example shows how to compute all rms differences (rmsd) between two coordinate sets (one in the main set, one in the comparison set). The rmsds are rms-averaged over all atoms of each residue. The user is also referred to Sections 20.8 and 20.9 for computation of averages and rmsds of a family of coordinate sets.
X-PLOR produces the file ``rmsdplot.list", which can be interpreted by Mathematica:
The resulting plots of the rmsds as a function of sequential residue number are shown in Figs. 6.1 and 6.2.
Figure 6.1: Rmsd vs. residue number.
Figure 6.2: Rmsd vs. residue number.
The correspondence between sequential residue number and actual residue identifier can be established by using vector statements (see Section 5.4).