Convert documentation of improper styles from images to mathjax
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\documentclass[12pt]{article}
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|
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\begin{document}
|
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|
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\begin{eqnarray*}
|
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E & = & E_i + E_{aa} \\
|
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E_i & = & K [ \frac{\chi_{ijkl} + \chi_{kjli} + \chi_{ljik}}{3} - \chi_0 ]^2 \\
|
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E_{aa} & = & M_1 (\theta_{ijk} - \theta_1) (\theta_{kjl} - \theta_3) + \\
|
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& & M_2 (\theta_{ijk} - \theta_1) (\theta_{ijl} - \theta_2) + \\
|
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& & M_3 (\theta_{ijl} - \theta_2) (\theta_{kjl} - \theta_3)
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\end{eqnarray*}
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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|
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$$
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E = \frac{1}{2} K \cos^2{\left(\chi - \chi_0\right)}
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$$
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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$$
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E = K [1 + d \cos (n \phi) ]
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$$
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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|
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$$
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E = K_2 d^2 + K_4 d^4
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$$
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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\thispagestyle{empty}
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$$
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E = K (d - d_0)^2
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$$
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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|
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$$
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E = K [C_0 + C_1 \cos ( \omega) + C_2 \cos( 2 \omega) ]
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$$
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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$$
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E = K (\chi - \chi_0)^2
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$$
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\end{document}
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\documentclass[12pt]{article}
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\pagestyle{empty}
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\begin{document}
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$$
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E = K \left(\theta - \theta_0\right)^2
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$$
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\end{document}
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%%% Local Variables:
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%%% mode: latex
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%%% TeX-master: t
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%%% End:
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\documentclass[12pt]{article}
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\begin{document}
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\begin{eqnarray*}
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E & = &\frac{1}{6} K \left(\Delta_{ijl} + \Delta_{ijk} + \Delta_{kjl} \right)^6 \\
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\Delta_{ijl} & = & \cos{\theta_{ijl} - \cos{\theta_0}} \\
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\Delta_{ijk} & = & \cos{\theta_{ijk} - \cos{\theta_0}} \\
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\Delta_{kjl} & = & \cos{\theta_{kjl} - \cos{\theta_0}}
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\end{eqnarray*}
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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\thispagestyle{empty}
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$$
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E = K (d^2 - d_0^2)^2
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$$
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\end{document}
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\documentclass[12pt]{article}
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\begin{document}
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$$
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E=\frac{1}{2}K\left( \frac{1}{\sin\omega_0}\right) ^2 \left( \cos\omega - \cos\omega_0\right) ^2 \qquad \omega_0 \neq 0^o
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$$
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$$
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E=K\left( 1-cos\omega\right) \qquad \omega_0 = 0^o
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$$
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\end{document}
|
|
@ -38,15 +38,15 @@ The *class2* dihedral style uses the potential
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|
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.. math::
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E & = & E_d + E_{mbt} + E_{ebt} + E_{at} + E_{aat} + E_{bb13} \\
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E_d & = & \sum_{n=1}^{3} K_n [ 1 - \cos (n \phi - \phi_n) ] \\
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E_{mbt} & = & (r_{jk} - r_2) [ A_1 \cos (\phi) + A_2 \cos (2\phi) + A_3 \cos (3\phi) ] \\
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E_{ebt} & = & (r_{ij} - r_1) [ B_1 \cos (\phi) + B_2 \cos (2\phi) + B_3 \cos (3\phi) ] + \\
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& & (r_{kl} - r_3) [ C_1 \cos (\phi) + C_2 \cos (2\phi) + C_3 \cos (3\phi) ] \\
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E_{at} & = & (\theta_{ijk} - \theta_1) [ D_1 \cos (\phi) + D_2 \cos (2\phi) + D_3 \cos (3\phi) ] + \\
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& & (\theta_{jkl} - \theta_2) [ E_1 \cos (\phi) + E_2 \cos (2\phi) + E_3 \cos (3\phi) ] \\
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E_{aat} & = & M (\theta_{ijk} - \theta_1) (\theta_{jkl} - \theta_2) \cos (\phi) \\
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E_{bb13} & = & N (r_{ij} - r_1) (r_{kl} - r_3)
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E = & E_d + E_{mbt} + E_{ebt} + E_{at} + E_{aat} + E_{bb13} \\
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E_d = & \sum_{n=1}^{3} K_n [ 1 - \cos (n \phi - \phi_n) ] \\
|
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E_{mbt} = & (r_{jk} - r_2) [ A_1 \cos (\phi) + A_2 \cos (2\phi) + A_3 \cos (3\phi) ] \\
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E_{ebt} = & (r_{ij} - r_1) [ B_1 \cos (\phi) + B_2 \cos (2\phi) + B_3 \cos (3\phi) ] + \\
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& (r_{kl} - r_3) [ C_1 \cos (\phi) + C_2 \cos (2\phi) + C_3 \cos (3\phi) ] \\
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E_{at} = & (\theta_{ijk} - \theta_1) [ D_1 \cos (\phi) + D_2 \cos (2\phi) + D_3 \cos (3\phi) ] + \\
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& (\theta_{jkl} - \theta_2) [ E_1 \cos (\phi) + E_2 \cos (2\phi) + E_3 \cos (3\phi) ] \\
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E_{aat} = & M (\theta_{ijk} - \theta_1) (\theta_{jkl} - \theta_2) \cos (\phi) \\
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E_{bb13} = & N (r_{ij} - r_1) (r_{kl} - r_3)
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where :math:`E_d` is the dihedral term, :math:`E_{mbt}` is a middle-bond-torsion term,
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|
|
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@ -38,8 +38,8 @@ The *opls* dihedral style uses the potential
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|
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.. math::
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E = \frac{1}{2} K_1 [1 + \cos(\phi)] + \frac{1}{2} K_2 [1 - \cos(2 \phi)] +
|
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\frac{1}{2} K_3 [1 + \cos(3 \phi)] + \frac{1}{2} K_4 [1 - \cos(4 \phi)]
|
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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.
|
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|
|
|
@ -32,10 +32,10 @@ The *spherical* dihedral style uses the potential:
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|
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.. math::
|
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|
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E(\phi,\theta_1,\theta_2) & = & \sum_{i=1}^N\nolimits\ C_i\ \Phi_i(\phi)\ \Theta_{1i}(\theta_1)\ \Theta_{2i}(\theta_2) \\
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\Phi_{i}(\phi) & = & u_i - \mathrm{cos}((\phi - a_i)K_i) \\
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\Theta_{1i}(\theta_1) & = & v_i - \mathrm{cos}((\theta_1-b_i)L_i) \\
|
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\Theta_{2i}(\theta_2) & = & w_i - \mathrm{cos}((\theta_2-c_i)M_i)
|
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E(\phi,\theta_1,\theta_2) & = \sum_{i=1}^N\nolimits\ C_i\ \Phi_i(\phi)\ \Theta_{1i}(\theta_1)\ \Theta_{2i}(\theta_2) \\
|
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\Phi_{i}(\phi) & = u_i - \mathrm{cos}((\phi - a_i)K_i) \\
|
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\Theta_{1i}(\theta_1) & = v_i - \mathrm{cos}((\theta_1-b_i)L_i) \\
|
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\Theta_{2i}(\theta_2) & = w_i - \mathrm{cos}((\theta_2-c_i)M_i)
|
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For this dihedral style, the energy can be any function that combines the
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|
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@ -68,8 +68,8 @@ cutoff function:
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.. math::
|
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|
||||
f(\theta) & = & K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
|
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f(\theta) & = & K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
|
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f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
|
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f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
|
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|
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|
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The cutoff specifies an prefactor to the cutoff function. While this value
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|
|
|
@ -32,24 +32,33 @@ Description
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|
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The *class2* improper style uses the potential
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|
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.. image:: Eqs/improper_class2.jpg
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:align: center
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.. math::
|
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|
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where Ei is the improper term and Eaa is an angle-angle term. The 3 X
|
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terms in Ei are an average over 3 out-of-plane angles.
|
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E = & E_i + E_{aa} \\
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E_i = & K [ \frac{\chi_{ijkl} + \chi_{kjli} + \chi_{ljik}}{3} - \chi_0 ]^2 \\
|
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E_{aa} = & M_1 (\theta_{ijk} - \theta_1) (\theta_{kjl} - \theta_3) + \\
|
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& M_2 (\theta_{ijk} - \theta_1) (\theta_{ijl} - \theta_2) + \\
|
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& M_3 (\theta_{ijl} - \theta_2) (\theta_{kjl} - \theta_3)
|
||||
|
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|
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where :math:`E_i` is the improper term and :math:`E_{aa}` is an
|
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angle-angle term. The 3 :math:`\chi` terms in :math:`E_i` are an
|
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average over 3 out-of-plane angles.
|
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|
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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
|
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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.
|
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the :doc:`read_data <read_data>` command) are ordered I,J,K,L.
|
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: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}`.
|
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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.
|
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|
||||
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,
|
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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.
|
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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`
|
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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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|
@ -59,34 +68,35 @@ this is not required.
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|
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See :ref:`(Sun) <improper-Sun>` for a description of the COMPASS class2 force field.
|
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|
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Coefficients for the Ei and Eaa formulas must be defined for each
|
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Coefficients for the :math:`E_i` and :math:`E_{aa}` formulas must be
|
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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)
|
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* X0 (degrees)
|
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* :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.
|
||||
|
|
|
@ -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)
|
||||
|
||||
|
||||
----------
|
||||
|
|
|
@ -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)
|
||||
|
||||
|
||||
----------
|
||||
|
|
|
@ -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)
|
||||
|
||||
|
||||
----------
|
||||
|
|
|
@ -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)
|
||||
|
||||
|
||||
----------
|
||||
|
|
|
@ -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)
|
||||
|
||||
|
||||
|
|
|
@ -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.
|
||||
|
||||
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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.
|
||||
|
||||
|
||||
----------
|
||||
|
|
|
@ -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)
|
||||
|
||||
|
||||
----------
|
||||
|
|
|
@ -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`.
|
||||
|
||||
|
||||
----------
|
||||
|
|
|
@ -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)
|
||||
|
||||
|
||||
----------
|
||||
|
|