Changeset 4580 for Tutorials/RigidBody

Oct 1, 2020 9:49:14 AM (14 months ago)

minor tutorial changes

1 edited


  • Tutorials/RigidBody/RigidBodyRef.html

    r4575 r4580  
    13421342<p class=MsoNormal align=right dir=RTL style='text-align:left;direction:rtl;
    1343 unicode-bidi:embed'><span dir=LTR style='mso-bidi-font-size:14.0pt'>Note that
    1344 ignoring H atom positioning, because the phenyl ring defines the relative
    1345 positions of the 6 component atoms and 3 atoms directly bonded to the ring, and
    1346 since bond distances and angles are well known, this molecule has only four
    1347 torsional degrees of freedom, where rotation is possible around the four bonds
     1343unicode-bidi:embed'><span dir=LTR style='mso-bidi-font-size:14.0pt'>
     1344Since the phenyl ring defines a plane for the 6 atoms in the ring, as well as the 3 atoms directly bonded to the ring, and
     1345since bond distances and angles are well known, the relative
     1346positions of these atoms are fixed. The positions for the
     1347remaining non-H atom can be determined with only 4 additional
     1348parameters, because rotation is possible around the four bonds
    13481349circled below. </span><span lang=HE style='mso-bidi-font-size:14.0pt;
    13491350font-family:"Times New Roman",serif;mso-ascii-font-family:Calibri;mso-ascii-theme-font:
    13861387irregular. Since this distorted structure is not physically reasonable, this
    13871388model is far from optimal. This well-fitting but <span class=GramE>poor quality</span>
    1388 model is due to use of too many parameters, which is sometimes called
     1389model arises because too many parameters were introduced,
     1390which is sometimes called
    13891391overfitting. In this tutorial, a better model will be developed using rigid
    1390 bodies for the two molecules. <o:p></o:p></span></p>
     1392bodies for the two molecules, providing a more chemically reasonable
     1393representation with fewer parameters -- and a better fit.
    13921396<p class=MsoNormal align=right dir=RTL style='text-align:left;direction:rtl;
Note: See TracChangeset for help on using the changeset viewer.