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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@705 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2007-06-28 21:59:10 +00:00
parent 736dc68b2f
commit 33d2806fd8
6 changed files with 24 additions and 18 deletions
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6
doc/improper_class2.html
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@ -44,9 +44,9 @@ theta2, theta3 are the equilibrium positions of those angles. Again,
atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
theta angles, since it is always the center atom. theta angles, since it is always the center atom.
</P> </P>
<P>Note that defining 4 atoms to interact in this way, does not mean that <P>Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
bonds necessarily exist between I-J, J-K, or K-L, as they would in a would exist for an improper to be defined between the 4 atoms, but
linear dihedral. this is not required.
</P> </P>
<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field. <P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
</P> </P>

6
doc/improper_class2.txt
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@ -41,9 +41,9 @@ theta2, theta3 are the equilibrium positions of those angles. Again,
atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
theta angles, since it is always the center atom. theta angles, since it is always the center atom.
Note that defining 4 atoms to interact in this way, does not mean that Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
bonds necessarily exist between I-J, J-K, or K-L, as they would in a would exist for an improper to be defined between the 4 atoms, but
linear dihedral. this is not required.
See "(Sun)"_#Sun for a description of the COMPASS class2 force field. See "(Sun)"_#Sun for a description of the COMPASS class2 force field.

3
doc/improper_cvff.html
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@ -40,7 +40,8 @@ the other 3 atoms.
</P> </P>
<P>Note that defining 4 atoms to interact in this way, does not mean that <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 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral. linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.
</P> </P>
<P>The following coefficients must be defined for each improper type via <P>The following coefficients must be defined for each improper type via
the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example

3
doc/improper_cvff.txt
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@ -37,7 +37,8 @@ the other 3 atoms.
Note that defining 4 atoms to interact in this way, does not mean that 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 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral. linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.
The following coefficients must be defined for each improper type via The following coefficients must be defined for each improper type via
the "improper_coeff"_improper_coeff.html command as in the example the "improper_coeff"_improper_coeff.html command as in the example

12
doc/improper_harmonic.html
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@ -38,12 +38,14 @@ is with respect to the other 3 atoms.
</P> </P>
<P>Note that defining 4 atoms to interact in this way, does not mean that <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 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral. linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.
</P> </P>
<P>The following coefficients must be defined for each improper type via the <P>The following coefficients must be defined for each improper type via
<A HREF = "improper_coeff.html">improper_coeff</A> command as in the example above, or in the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
the data file or restart files read by the <A HREF = "read_data.html">read_data</A> above, or in the data file or restart files read by the
or <A HREF = "read_restart.html">read_restart</A> commands: <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
commands:
</P> </P>
<UL><LI>K (energy/radian^2) <UL><LI>K (energy/radian^2)
<LI>X0 (degrees) <LI>X0 (degrees)

12
doc/improper_harmonic.txt
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@ -35,12 +35,14 @@ is with respect to the other 3 atoms.
Note that defining 4 atoms to interact in this way, does not mean that 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 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral. linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.
The following coefficients must be defined for each improper type via the The following coefficients must be defined for each improper type via
"improper_coeff"_improper_coeff.html command as in the example above, or in the "improper_coeff"_improper_coeff.html command as in the example
the data file or restart files read by the "read_data"_read_data.html above, or in the data file or restart files read by the
or "read_restart"_read_restart.html commands: "read_data"_read_data.html or "read_restart"_read_restart.html
commands:
K (energy/radian^2) K (energy/radian^2)
X0 (degrees) :ul X0 (degrees) :ul