From ec052ea99a33a1129e3432ac4ba9a6c8ce088132 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 15 Nov 2019 10:45:25 -0500 Subject: [PATCH] Update docs: angle_mm3 --- doc/src/Eqs/angle_mm3.jpg | Bin 9222 -> 0 bytes doc/src/Eqs/angle_mm3.tex | 9 ------- doc/src/angle_mm3.rst | 39 +++++++++++---------------- doc/txt/angle_mm3.txt | 55 -------------------------------------- 4 files changed, 16 insertions(+), 87 deletions(-) delete mode 100644 doc/src/Eqs/angle_mm3.jpg delete mode 100644 doc/src/Eqs/angle_mm3.tex delete mode 100644 doc/txt/angle_mm3.txt diff --git a/doc/src/Eqs/angle_mm3.jpg b/doc/src/Eqs/angle_mm3.jpg deleted file mode 100644 index 5b9f3e34f091f5a2d439294e9c5a1802a2885fb4..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 9222 zcmdscWl&sA)aD%q7~CPa%_NWj3GPm?5Htjbke~w@+y)6A+%1sc?(P~K5(qAXI}8#a zgb;Lj-*0R8tF5itZ};b(u5+uaZ`ZAU?mhRMexAOYyITcFUMMIl03Z+mfbJV`w*bfi zIM~<_Y%ClI1cHl;gGWF?NPv$|Kto1OOu<0Q#K=HPPtOc{%Ervf38klJ7kbRe&BM>n z&%`DoA-Efx#GzMML(>NX#jDPLn$v@EkMfP6<7V!Us?0*3JpSVx}0T^`u@xY{j6!7PgBkZEm0dWmN zZvMP-`N7bhF~HufPtD96IEA6UWZ3zFOiE*KU|F{yVmJBAf<`)`?bbTCLW?QFCrA-Vok` zFF$NcP&`I|Eo6GKy{=b=AYMLQR=}alXqDmm@y8nM2vZh%?}{jU-SA~KI_qk(lvt;; 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The anharmonic prefactors have units deg\^(-n), for example --0.014 deg\^(-1), 5.6(10)\^(-5) deg\^(-2), ... + E = K (\theta - \theta_0)^2 \left[ 1 - 0.014(\theta - \theta_0) + 5.6(10)^{-5} (\theta - \theta_0)^2 - 7.0(10)^{-7} (\theta - \theta_0)^3 + 9(10)^{-10} (\theta - \theta_0)^4 \right] + + +where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K` is a +prefactor. The anharmonic prefactors have units :math:`\deg^{-n}`, for example +:math:`-0.014 \deg^{-1}`, :math:`5.6 \cdot 10^{-5} \deg^{-2}`, ... The following coefficients must be defined for each angle type via the :doc:`angle\_coeff ` command as in the example above, or in the data file or restart files read by the :doc:`read\_data ` or :doc:`read\_restart ` commands: -* K (energy/radian\^2) -* theta0 (degrees) +* :math:`K` (energy/radian\^2) +* :math:`\theta_0` (degrees) -Theta0 is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of K are in energy/radian\^2. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians +internally; hence the units of :math:`K` are in energy/radian\^2. Restrictions """""""""""" @@ -58,12 +60,3 @@ Related commands :doc:`angle\_coeff ` **Default:** none - - ----------- - - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/txt/angle_mm3.txt b/doc/txt/angle_mm3.txt deleted file mode 100644 index 9ae032c4ff..0000000000 --- a/doc/txt/angle_mm3.txt +++ /dev/null @@ -1,55 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -angle_style mm3 command :h3 - -[Syntax:] - -angle_style mm3 :pre - -[Examples:] - -angle_style mm3 -angle_coeff 1 100.0 107.0 :pre - -[Description:] - -The {mm3} angle style uses the potential that is anharmonic in the angle -as defined in "(Allinger)"_#mm3-allinger1989 - -:c,image(Eqs/angle_mm3.jpg) - -where theta0 is the equilibrium value of the angle, and K is a -prefactor. The anharmonic prefactors have units deg^(-n), for example --0.014 deg^(-1), 5.6(10)^(-5) deg^(-2), ... - -The following coefficients must be defined for each angle type via the -"angle_coeff"_angle_coeff.html command as in the example above, or in -the data file or restart files read by the "read_data"_read_data.html -or "read_restart"_read_restart.html commands: - -K (energy/radian^2) -theta0 (degrees) :ul - -Theta0 is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of K are in energy/radian^2. - -[Restrictions:] - -This angle style can only be used if LAMMPS was built with the -USER_YAFF package. See the "Build package"_Build_package.html doc -page for more info. - -[Related commands:] - -"angle_coeff"_angle_coeff.html - -[Default:] none - -:line -