Convert documentation of improper styles from images to mathjax

This commit is contained in:
Axel Kohlmeyer 2020-02-02 18:22:40 -05:00
parent 949f88eb65
commit 8ef3d77724
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
38 changed files with 159 additions and 237 deletions

Binary file not shown.

Before

Width:  |  Height:  |  Size: 15 KiB

View File

@ -1,13 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
\begin{eqnarray*}
E & = & E_i + E_{aa} \\
E_i & = & K [ \frac{\chi_{ijkl} + \chi_{kjli} + \chi_{ljik}}{3} - \chi_0 ]^2 \\
E_{aa} & = & M_1 (\theta_{ijk} - \theta_1) (\theta_{kjl} - \theta_3) + \\
& & M_2 (\theta_{ijk} - \theta_1) (\theta_{ijl} - \theta_2) + \\
& & M_3 (\theta_{ijl} - \theta_2) (\theta_{kjl} - \theta_3)
\end{eqnarray*}
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 2.9 KiB

View File

@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
E = \frac{1}{2} K \cos^2{\left(\chi - \chi_0\right)}
$$
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 2.8 KiB

View File

@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
E = K [1 + d \cos (n \phi) ]
$$
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 2.1 KiB

View File

@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
E = K_2 d^2 + K_4 d^4
$$
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 2.1 KiB

View File

@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
\thispagestyle{empty}
$$
E = K (d - d_0)^2
$$
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 4.6 KiB

View File

@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
E = K [C_0 + C_1 \cos ( \omega) + C_2 \cos( 2 \omega) ]
$$
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 2.0 KiB

View File

@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
E = K (\chi - \chi_0)^2
$$
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 4.5 KiB

View File

@ -1,15 +0,0 @@
\documentclass[12pt]{article}
\pagestyle{empty}
\begin{document}
$$
E = K \left(\theta - \theta_0\right)^2
$$
\end{document}
%%% Local Variables:
%%% mode: latex
%%% TeX-master: t
%%% End:

Binary file not shown.

Before

Width:  |  Height:  |  Size: 11 KiB

View File

@ -1,12 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
\begin{eqnarray*}
E & = &\frac{1}{6} K \left(\Delta_{ijl} + \Delta_{ijk} + \Delta_{kjl} \right)^6 \\
\Delta_{ijl} & = & \cos{\theta_{ijl} - \cos{\theta_0}} \\
\Delta_{ijk} & = & \cos{\theta_{ijk} - \cos{\theta_0}} \\
\Delta_{kjl} & = & \cos{\theta_{kjl} - \cos{\theta_0}}
\end{eqnarray*}
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 2.2 KiB

View File

@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
\thispagestyle{empty}
$$
E = K (d^2 - d_0^2)^2
$$
\end{document}

Binary file not shown.

Before

Width:  |  Height:  |  Size: 9.4 KiB

View File

@ -1,13 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
E=\frac{1}{2}K\left( \frac{1}{\sin\omega_0}\right) ^2 \left( \cos\omega - \cos\omega_0\right) ^2 \qquad \omega_0 \neq 0^o
$$
$$
E=K\left( 1-cos\omega\right) \qquad \omega_0 = 0^o
$$
\end{document}

View File

@ -38,15 +38,15 @@ The *class2* dihedral style uses the potential
.. math::
E & = & E_d + E_{mbt} + E_{ebt} + E_{at} + E_{aat} + E_{bb13} \\
E_d & = & \sum_{n=1}^{3} K_n [ 1 - \cos (n \phi - \phi_n) ] \\
E_{mbt} & = & (r_{jk} - r_2) [ A_1 \cos (\phi) + A_2 \cos (2\phi) + A_3 \cos (3\phi) ] \\
E_{ebt} & = & (r_{ij} - r_1) [ B_1 \cos (\phi) + B_2 \cos (2\phi) + B_3 \cos (3\phi) ] + \\
& & (r_{kl} - r_3) [ C_1 \cos (\phi) + C_2 \cos (2\phi) + C_3 \cos (3\phi) ] \\
E_{at} & = & (\theta_{ijk} - \theta_1) [ D_1 \cos (\phi) + D_2 \cos (2\phi) + D_3 \cos (3\phi) ] + \\
& & (\theta_{jkl} - \theta_2) [ E_1 \cos (\phi) + E_2 \cos (2\phi) + E_3 \cos (3\phi) ] \\
E_{aat} & = & M (\theta_{ijk} - \theta_1) (\theta_{jkl} - \theta_2) \cos (\phi) \\
E_{bb13} & = & N (r_{ij} - r_1) (r_{kl} - r_3)
E = & E_d + E_{mbt} + E_{ebt} + E_{at} + E_{aat} + E_{bb13} \\
E_d = & \sum_{n=1}^{3} K_n [ 1 - \cos (n \phi - \phi_n) ] \\
E_{mbt} = & (r_{jk} - r_2) [ A_1 \cos (\phi) + A_2 \cos (2\phi) + A_3 \cos (3\phi) ] \\
E_{ebt} = & (r_{ij} - r_1) [ B_1 \cos (\phi) + B_2 \cos (2\phi) + B_3 \cos (3\phi) ] + \\
& (r_{kl} - r_3) [ C_1 \cos (\phi) + C_2 \cos (2\phi) + C_3 \cos (3\phi) ] \\
E_{at} = & (\theta_{ijk} - \theta_1) [ D_1 \cos (\phi) + D_2 \cos (2\phi) + D_3 \cos (3\phi) ] + \\
& (\theta_{jkl} - \theta_2) [ E_1 \cos (\phi) + E_2 \cos (2\phi) + E_3 \cos (3\phi) ] \\
E_{aat} = & M (\theta_{ijk} - \theta_1) (\theta_{jkl} - \theta_2) \cos (\phi) \\
E_{bb13} = & N (r_{ij} - r_1) (r_{kl} - r_3)
where :math:`E_d` is the dihedral term, :math:`E_{mbt}` is a middle-bond-torsion term,

View File

@ -38,8 +38,8 @@ The *opls* dihedral style uses the potential
.. math::
E = \frac{1}{2} K_1 [1 + \cos(\phi)] + \frac{1}{2} K_2 [1 - \cos(2 \phi)] +
\frac{1}{2} K_3 [1 + \cos(3 \phi)] + \frac{1}{2} K_4 [1 - \cos(4 \phi)]
E = & \frac{1}{2} K_1 [1 + \cos(\phi)] + \frac{1}{2} K_2 [1 - \cos(2 \phi)] + \\
& \frac{1}{2} K_3 [1 + \cos(3 \phi)] + \frac{1}{2} K_4 [1 - \cos(4 \phi)]
Note that the usual 1/2 factor is not included in the K values.

View File

@ -32,10 +32,10 @@ The *spherical* dihedral style uses the potential:
.. math::
E(\phi,\theta_1,\theta_2) & = & \sum_{i=1}^N\nolimits\ C_i\ \Phi_i(\phi)\ \Theta_{1i}(\theta_1)\ \Theta_{2i}(\theta_2) \\
\Phi_{i}(\phi) & = & u_i - \mathrm{cos}((\phi - a_i)K_i) \\
\Theta_{1i}(\theta_1) & = & v_i - \mathrm{cos}((\theta_1-b_i)L_i) \\
\Theta_{2i}(\theta_2) & = & w_i - \mathrm{cos}((\theta_2-c_i)M_i)
E(\phi,\theta_1,\theta_2) & = \sum_{i=1}^N\nolimits\ C_i\ \Phi_i(\phi)\ \Theta_{1i}(\theta_1)\ \Theta_{2i}(\theta_2) \\
\Phi_{i}(\phi) & = u_i - \mathrm{cos}((\phi - a_i)K_i) \\
\Theta_{1i}(\theta_1) & = v_i - \mathrm{cos}((\theta_1-b_i)L_i) \\
\Theta_{2i}(\theta_2) & = w_i - \mathrm{cos}((\theta_2-c_i)M_i)
For this dihedral style, the energy can be any function that combines the

View File

@ -68,8 +68,8 @@ cutoff function:
.. math::
f(\theta) & = & K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
f(\theta) & = & K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
The cutoff specifies an prefactor to the cutoff function. While this value

View File

@ -32,24 +32,33 @@ Description
The *class2* improper style uses the potential
.. image:: Eqs/improper_class2.jpg
:align: center
.. math::
where Ei is the improper term and Eaa is an angle-angle term. The 3 X
terms in Ei are an average over 3 out-of-plane angles.
E = & E_i + E_{aa} \\
E_i = & K [ \frac{\chi_{ijkl} + \chi_{kjli} + \chi_{ljik}}{3} - \chi_0 ]^2 \\
E_{aa} = & M_1 (\theta_{ijk} - \theta_1) (\theta_{kjl} - \theta_3) + \\
& M_2 (\theta_{ijk} - \theta_1) (\theta_{ijl} - \theta_2) + \\
& M_3 (\theta_{ijl} - \theta_2) (\theta_{kjl} - \theta_3)
where :math:`E_i` is the improper term and :math:`E_{aa}` is an
angle-angle term. The 3 :math:`\chi` terms in :math:`E_i` are an
average over 3 out-of-plane angles.
The 4 atoms in an improper quadruplet (listed in the data file read by
the :doc:`read_data <read_data>` command) are ordered I,J,K,L. X\_IJKL
refers to the angle between the plane of I,J,K and the plane of J,K,L,
and the bond JK lies in both planes. Similarly for X\_KJLI and X\_LJIK.
the :doc:`read_data <read_data>` command) are ordered I,J,K,L.
:math:`\chi_{ijkl}` refers to the angle between the plane of I,J,K and
the plane of J,K,L, and the bond JK lies in both planes. Similarly for
:math:`\chi_{kjli}` and :math:`\chi_{ljik}`.
Note that atom J appears in the common bonds (JI, JK, JL) of all 3 X
terms. Thus J (the 2nd atom in the quadruplet) is the atom of
symmetry in the 3 X angles.
symmetry in the 3 :math:`\chi` angles.
The subscripts on the various theta's refer to different combinations
of 3 atoms (I,J,K,L) used to form a particular angle. E.g. Theta\_IJL
is the angle formed by atoms I,J,L with J in the middle. Theta1,
theta2, theta3 are the equilibrium positions of those angles. Again,
The subscripts on the various :math:`\theta`\ s refer to different
combinations of 3 atoms (I,J,K,L) used to form a particular angle.
E.g. :math:`\theta_{ijl}` is the angle formed by atoms I,J,L with J
in the middle. :math:`\theta_1`, :math:`\theta_2`, :math:`\theta_3`
are the equilibrium positions of those angles. Again,
atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
theta angles, since it is always the center atom.
@ -59,34 +68,35 @@ this is not required.
See :ref:`(Sun) <improper-Sun>` for a description of the COMPASS class2 force field.
Coefficients for the Ei and Eaa formulas must be defined for each
Coefficients for the :math:`E_i` and :math:`E_{aa}` formulas must be
defined for each
improper type via the :doc:`improper_coeff <improper_coeff>` command as
in the example above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands.
These are the 2 coefficients for the Ei formula:
These are the 2 coefficients for the :math:`E_i` formula:
* K (energy/radian\^2)
* X0 (degrees)
* :math:`K` (energy/radian\^2)
* :math:`\chi_0` (degrees)
X0 is specified in degrees, but LAMMPS converts it to radians
:math:`\chi_0` is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian\^2.
For the Eaa formula, each line in a
For the :math:`E_{aa}` formula, each line in a
:doc:`improper_coeff <improper_coeff>` command in the input script lists
7 coefficients, the first of which is "aa" to indicate they are
7 coefficients, the first of which is *aa* to indicate they are
AngleAngle coefficients. In a data file, these coefficients should be
listed under a "AngleAngle Coeffs" heading and you must leave out the
"aa", i.e. only list 6 coefficients after the improper type.
listed under a *AngleAngle Coeffs* heading and you must leave out the
*aa*, i.e. only list 6 coefficients after the improper type.
* aa
* M1 (energy/distance)
* M2 (energy/distance)
* M3 (energy/distance)
* theta1 (degrees)
* theta2 (degrees)
* theta3 (degrees)
* *aa*
* :math:`M_1` (energy/distance)
* :math:`M_2` (energy/distance)
* :math:`M_3` (energy/distance)
* :math:`\theta_1` (degrees)
* :math:`\theta_2` (degrees)
* :math:`\theta_3` (degrees)
The theta values are specified in degrees, but LAMMPS converts them to
radians internally; hence the units of M are in energy/radian\^2.

View File

@ -28,18 +28,20 @@ Description
The *cossq* improper style uses the potential
.. image:: Eqs/improper_cossq.jpg
:align: center
.. math::
where x is the improper angle, x0 is its equilibrium value, and K is a
prefactor.
E = \frac{1}{2} K \cos^2{\left(\chi - \chi_0\right)}
where :math:`\chi` is the improper angle, :math:`\chi_0` is its
equilibrium value, and :math:`K` is a prefactor.
If the 4 atoms in an improper quadruplet (listed in the data file read
by the :doc:`read_data <read_data>` command) are ordered I,J,K,L then X
is the angle between the plane of I,J,K and the plane of J,K,L.
by the :doc:`read_data <read_data>` command) are ordered I,J,K,L then
:math:`\chi` is the angle between the plane of I,J,K and the plane of J,K,L.
Alternatively, you can think of atoms J,K,L as being in a plane, and
atom I above the plane, and X as a measure of how far out-of-plane I
is with respect to the other 3 atoms.
atom I above the plane, and :math:`\chi` as a measure of how far
out-of-plane I is with respect to the other 3 atoms.
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
@ -52,8 +54,8 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* X0 (degrees)
* :math:`K` (energy)
* :math:`\chi_0` (degrees)
----------

View File

@ -31,8 +31,10 @@ Description
The *cvff* improper style uses the potential
.. image:: Eqs/improper_cvff.jpg
:align: center
.. math::
E = K [1 + d \cos (n \phi) ]
where phi is the improper dihedral angle.
@ -54,9 +56,9 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* d (+1 or -1)
* n (0,1,2,3,4,6)
* :math:`K` (energy)
* :math:`d` (+1 or -1)
* :math:`n` (0,1,2,3,4,6)
----------

View File

@ -22,8 +22,10 @@ Description
The *distance* improper style uses the potential
.. image:: Eqs/improper_dist-1.jpg
:align: center
.. math::
E = K_2 d^2 + K_4 d^4
where d is the distance between the central atom and the plane formed
by the other three atoms. If the 4 atoms in an improper quadruplet
@ -43,8 +45,8 @@ The following coefficients must be defined for each improper type via
the improper\_coeff command as in the example above, or in the data
file or restart files read by the read\_data or read\_restart commands:
* K\_2 (energy/distance\^2)
* K\_4 (energy/distance\^4)
* :math:`K_2` (energy/distance\^2)
* :math:`K_4` (energy/distance\^4)
----------

View File

@ -22,23 +22,25 @@ Description
The *distharm* improper style uses the potential
.. image:: Eqs/improper_distharm.jpg
:align: center
.. math::
E = K (d - d_0)^2
where d is the oriented distance between the central atom and the plane formed
by the other three atoms. If the 4 atoms in an improper quadruplet
(listed in the data file read by the :doc:`read_data <read_data>`
command) are ordered I,J,K,L then the L-atom is assumed to be the
central atom. Note that this is different from the convention used
in the improper\_style distance. The distance d is oriented and can take
on negative values. This may lead to unwanted behavior if d0 is not equal to zero.
in the improper\_style distance. The distance :math:`d` is oriented and can take
on negative values. This may lead to unwanted behavior if :math:`d_0` is not equal to zero.
The following coefficients must be defined for each improper type via
the improper\_coeff command as in the example above, or in the data
file or restart files read by the read\_data or read\_restart commands:
* K (energy/distance\^2)
* d0 (distance)
* :math:`K` (energy/distance\^2)
* :math:`d_0` (distance)
----------

View File

@ -28,8 +28,10 @@ Description
The *fourier* improper style uses the following potential:
.. image:: Eqs/improper_fourier.jpg
:align: center
.. math::
E = K [C_0 + C_1 \cos ( \omega) + C_2 \cos( 2 \omega) ]
where K is the force constant, C0, C1, C2 are dimensionless coefficients,
and omega is the angle between the IL axis and the IJK plane:
@ -45,10 +47,10 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* C0 (unitless)
* C1 (unitless)
* C2 (unitless)
* :math:`K` (energy)
* :math:`C_0` (unitless)
* :math:`C_1` (unitless)
* :math:`C_2` (unitless)
* all (0 or 1, optional)

View File

@ -34,18 +34,22 @@ Description
The *harmonic* improper style uses the potential
.. image:: Eqs/improper_harmonic.jpg
:align: center
.. math::
where X is the improper angle, X0 is its equilibrium value, and K is a
prefactor. Note that the usual 1/2 factor is included in K.
E = K (\chi - \chi_0)^2
where :math:`\chi` is the improper angle, :math:`\chi_0` is its equilibrium
value, and :math:`K` is a prefactor. Note that the usual 1/2 factor is
included in :math:`K`.
If the 4 atoms in an improper quadruplet (listed in the data file read
by the :doc:`read_data <read_data>` command) are ordered I,J,K,L then X
by the :doc:`read_data <read_data>` command) are ordered I,J,K,L then
:math:`\chi`
is the angle between the plane of I,J,K and the plane of J,K,L.
Alternatively, you can think of atoms J,K,L as being in a plane, and
atom I above the plane, and X as a measure of how far out-of-plane I
is with respect to the other 3 atoms.
atom I above the plane, and :math:`\chi` as a measure of how far out-of-plane
I is with respect to the other 3 atoms.
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
@ -58,10 +62,10 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy/radian\^2)
* X0 (degrees)
* :math:`K` (energy/radian\^2)
* :math:`\chi_0` (degrees)
X0 is specified in degrees, but LAMMPS converts it to radians
:math:`\chi_0` is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian\^2.

View File

@ -38,9 +38,9 @@ In the improper\_coeff command, the first coefficient sets the improper
style and the remaining coefficients are those appropriate to that
style. In the example above, the 2 improper\_coeff commands would set
impropers of improper type 1 to be computed with a *harmonic*
potential with coefficients 120.0, 30 for K, X0. Improper type 2
would be computed with a *cvff* potential with coefficients 20.0, -1,
2 for K, d, n.
potential with coefficients 120.0, 30 for :math:`K`, :math:`\chi_0`.
Improper type 2 would be computed with a *cvff* potential with coefficients
20.0, -1, 2 for K, d, and n, respectively.
If the improper *class2* potential is one of the hybrid styles, it
requires additional AngleAngle coefficients be specified in the data
@ -67,7 +67,8 @@ MOLECULE package. See the :doc:`Build package <Build_package>` doc page
for more info.
Unlike other improper styles, the hybrid improper style does not store
improper coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`. Thus when restarting a simulation from a
improper coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`.
Thus when restarting a simulation from a
restart file, you need to re-specify improper\_coeff commands.
Related commands

View File

@ -26,19 +26,21 @@ Description
The *inversion/harmonic* improper style follows the Wilson-Decius
out-of-plane angle definition and uses an harmonic potential:
.. image:: Eqs/improper_inversion_harmonic.jpg
:align: center
.. math::
where K is the force constant and omega is the angle evaluated for
all three axis-plane combinations centered around the atom I. For
the IL axis and the IJK plane omega looks as follows:
E = K \left(\omega - \omega_0\right)^2
where :math:`K` is the force constant and :math:`\omega` is the angle
evaluated for all three axis-plane combinations centered around the atom I.
For the IL axis and the IJK plane :math:`\omega` looks as follows:
.. image:: JPG/umbrella.jpg
:align: center
Note that the *inversion/harmonic* angle term evaluation differs to
the :doc:`improper_umbrella <improper_umbrella>` due to the cyclic
evaluation of all possible angles omega.
evaluation of all possible angles :math:`\omega`.
The following coefficients must be defined for each improper type via
the :doc:`improper_coeff <improper_coeff>` command as in the example
@ -46,12 +48,12 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* omega0 (degrees)
* :math:`K` (energy)
* :math:`\omega_0` (degrees)
If omega0 = 0 the potential term has a minimum for the planar
structure. Otherwise it has two minima at +/- omega0, with a barrier
in between.
If :math:`\omega_0 = 0` the potential term has a single minimum for
the planar structure. Otherwise it has two minima at +/- :math:`\omega_0`,
with a barrier in between.
----------

View File

@ -28,11 +28,17 @@ Description
The *ring* improper style uses the potential
.. image:: Eqs/improper_ring.jpg
:align: center
.. math::
where K is a prefactor, theta is the angle formed by the atoms
specified by (i,j,k,l) indices and theta0 its equilibrium value.
E = &\frac{1}{6} K \left(\Delta_{ijl} + \Delta_{ijk} + \Delta_{kjl} \right)^6 \\
\Delta_{ijl} = & \cos{\theta_{ijl} - \cos{\theta_0}} \\
\Delta_{ijk} = & \cos{\theta_{ijk} - \cos{\theta_0}} \\
\Delta_{kjl} = & \cos{\theta_{kjl} - \cos{\theta_0}}
where :math:`K` is a prefactor, :math:`\theta` is the angle formed by
the atoms specified by (i,j,k,l) indices and :math:`\theta_0` its
equilibrium value.
If the 4 atoms in an improper quadruplet (listed in the data file read
by the :doc:`read_data <read_data>` command) are ordered i,j,k,l then
@ -56,8 +62,8 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* theta0 (degrees)
* :math:`K` (energy)
* :math:`\theta_0` (degrees)
----------

View File

@ -22,10 +22,12 @@ Description
The *sqdistharm* improper style uses the potential
.. image:: Eqs/improper_sqdistharm.jpg
:align: center
.. math::
where d is the distance between the central atom and the plane formed
E = K (d^2 - {d_0}^2)^2
where :math:`d` is the distance between the central atom and the plane formed
by the other three atoms. If the 4 atoms in an improper quadruplet
(listed in the data file read by the :doc:`read_data <read_data>`
command) are ordered I,J,K,L then the L-atom is assumed to be the
@ -36,10 +38,10 @@ The following coefficients must be defined for each improper type via
the improper\_coeff command as in the example above, or in the data
file or restart files read by the read\_data or read\_restart commands:
* K (energy/distance\^4)
* d0\^2 (distance\^2)
* :math:`K` (energy/distance\^4)
* :math:`{d_0}^2` (distance\^2)
Note that d0\^2 (in units distance\^2) has be provided and not d0.
Note that :math:`{d_0}^2` (in units distance\^2) has be provided and not :math:`d_0`.
----------

View File

@ -30,18 +30,21 @@ The *umbrella* improper style uses the following potential, which is
commonly referred to as a classic inversion and used in the
:doc:`DREIDING <Howto_bioFF>` force field:
.. image:: Eqs/improper_umbrella.jpg
:align: center
.. math::
where K is the force constant and omega is the angle between the IL
E = & \frac{1}{2}K\left( \frac{1}{\sin\omega_0}\right) ^2 \left( \cos\omega - \cos\omega_0\right) ^2 \qquad \omega_0 \neq 0^o \\
E = & K\left( 1-cos\omega\right) \qquad \omega_0 = 0^o
where :math:`K` is the force constant and :math:`\omega` is the angle between the IL
axis and the IJK plane:
.. image:: JPG/umbrella.jpg
:align: center
If omega0 = 0 the potential term has a minimum for the planar
structure. Otherwise it has two minima at +/- omega0, with a barrier
in between.
If :math:`\omega_0 = 0` the potential term has a minimum for the planar
structure. Otherwise it has two minima at :math:`\omega +/- \omega_0`,
with a barrier in between.
See :ref:`(Mayo) <umbrella-Mayo>` for a description of the DREIDING force field.
@ -51,8 +54,8 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* omega0 (degrees)
* :math:`K` (energy)
* :math:`\omega_0` (degrees)
----------