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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7912 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-03-05 16:00:47 +00:00
parent 5c8377356f
commit c450b92bf2
2 changed files with 10 additions and 16 deletions
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13
doc/improper_cvff.html
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@ -28,17 +28,14 @@ improper_coeff 1 80.0 -1 4
</P>
<CENTER><IMG SRC = "Eqs/improper_cvff.jpg">
</CENTER>
<P>where phi is the Wilson out-of-plane angle.
<P>where phi is the improper dihedral angle.
</P>
<P>If the 4 atoms in an improper quadruplet (listed in the data file read
by the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L then
the Wilson angle is between the plane of I,J,K and the plane of J,K,L.
This is essentially a dihedral angle, which is why the formula for
this improper style is the same as for <A HREF = "dihedral_harmonic.html">dihedral_style
harmonic</A>. Alternatively, you can think of
atoms J,K,L as being in a plane, and atom I above the plane, and the
Wilson angle as a measure of how far out-of-plane I is with respect to
the other 3 atoms.
the improper dihedral angle is between the plane of I,J,K and the
plane of J,K,L. Note that because this is effectively a dihedral
angle, the formula for this improper style is the same as for
<A HREF = "dihedral_harmonic.html">dihedral_style harmonic</A>.
</P>
<P>Note that defining 4 atoms to interact in this way, does not mean that
bonds necessarily exist between I-J, J-K, or K-L, as they would in a

13
doc/improper_cvff.txt
View File

@ -24,17 +24,14 @@ The {cvff} improper style uses the potential
:c,image(Eqs/improper_cvff.jpg)
where phi is the Wilson out-of-plane angle.
where phi is the improper dihedral angle.
If the 4 atoms in an improper quadruplet (listed in the data file read
by the "read_data"_read_data.html command) are ordered I,J,K,L then
the Wilson angle is between the plane of I,J,K and the plane of J,K,L.
This is essentially a dihedral angle, which is why the formula for
this improper style is the same as for "dihedral_style
harmonic"_dihedral_harmonic.html. Alternatively, you can think of
atoms J,K,L as being in a plane, and atom I above the plane, and the
Wilson angle as a measure of how far out-of-plane I is with respect to
the other 3 atoms.
the improper dihedral angle is between the plane of I,J,K and the
plane of J,K,L. Note that because this is effectively a dihedral
angle, the formula for this improper style is the same as for
"dihedral_style harmonic"_dihedral_harmonic.html.
Note that defining 4 atoms to interact in this way, does not mean that
bonds necessarily exist between I-J, J-K, or K-L, as they would in a