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@ -44,9 +44,9 @@ theta2, theta3 are the equilibrium positions of those angles. Again,
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atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
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theta angles, since it is always the center atom.
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</P>
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<P>Note that defining 4 atoms to interact in this way, does not mean that
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bonds necessarily exist between I-J, J-K, or K-L, as they would in a
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linear dihedral.
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<P>Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
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would exist for an improper to be defined between the 4 atoms, but
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this is not required.
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</P>
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<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
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</P>
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@ -41,9 +41,9 @@ theta2, theta3 are the equilibrium positions of those angles. Again,
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atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
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theta angles, since it is always the center atom.
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Note that defining 4 atoms to interact in this way, does not mean that
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bonds necessarily exist between I-J, J-K, or K-L, as they would in a
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linear dihedral.
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Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
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would exist for an improper to be defined between the 4 atoms, but
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this is not required.
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See "(Sun)"_#Sun for a description of the COMPASS class2 force field.
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@ -40,7 +40,8 @@ the other 3 atoms.
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</P>
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<P>Note that defining 4 atoms to interact in this way, does not mean that
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bonds necessarily exist between I-J, J-K, or K-L, as they would in a
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linear dihedral.
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linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
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improper to be defined between the 4 atoms.
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</P>
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<P>The following coefficients must be defined for each improper type via
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the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
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@ -37,7 +37,8 @@ the other 3 atoms.
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Note that defining 4 atoms to interact in this way, does not mean that
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bonds necessarily exist between I-J, J-K, or K-L, as they would in a
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linear dihedral.
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linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
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improper to be defined between the 4 atoms.
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The following coefficients must be defined for each improper type via
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the "improper_coeff"_improper_coeff.html command as in the example
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@ -38,12 +38,14 @@ is with respect to the other 3 atoms.
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</P>
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<P>Note that defining 4 atoms to interact in this way, does not mean that
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bonds necessarily exist between I-J, J-K, or K-L, as they would in a
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linear dihedral.
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linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
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improper to be defined between the 4 atoms.
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</P>
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<P>The following coefficients must be defined for each improper type via the
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<A HREF = "improper_coeff.html">improper_coeff</A> command as in the example above, or in
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the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
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or <A HREF = "read_restart.html">read_restart</A> commands:
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<P>The following coefficients must be defined for each improper type via
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the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
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above, or in the data file or restart files read by the
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<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
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commands:
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</P>
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<UL><LI>K (energy/radian^2)
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<LI>X0 (degrees)
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@ -35,12 +35,14 @@ is with respect to the other 3 atoms.
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Note that defining 4 atoms to interact in this way, does not mean that
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bonds necessarily exist between I-J, J-K, or K-L, as they would in a
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linear dihedral.
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linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
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improper to be defined between the 4 atoms.
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The following coefficients must be defined for each improper type via the
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"improper_coeff"_improper_coeff.html command as in the example above, or in
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the data file or restart files read by the "read_data"_read_data.html
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or "read_restart"_read_restart.html commands:
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The following coefficients must be defined for each improper type via
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the "improper_coeff"_improper_coeff.html command as in the example
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above, or in the data file or restart files read by the
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"read_data"_read_data.html or "read_restart"_read_restart.html
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commands:
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K (energy/radian^2)
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X0 (degrees) :ul
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