Rms Differences between Coordinates
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 rmsaveraged over
all atoms of each residue. The user is also referred to
Sections 38.8 and 38.9
for computation of averages and
rmsds of a family of coordinate sets.
rmsdplot.inp
XPLOR produces the file “rmsdplot.list", which can be interpreted
by Mathematica:
rmsdplot.math
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).
XplorNIH 20231110