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dihedral_style spherical command
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Dihedral Styles
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<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_charmm.html"
>
dihedral_style charmm command
</a></li>
<li
class=
"toctree-l2"
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class=
"reference internal"
href=
"dihedral_charmm.html#dihedral-style-charmm-intel-command"
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dihedral_style charmm/intel command
</a></li>
<li
class=
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href=
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dihedral_style charmm/kk command
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<li
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class=
"reference internal"
href=
"dihedral_charmm.html#dihedral-style-charmm-omp-command"
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dihedral_style charmm/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_class2.html"
>
dihedral_style class2 command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_class2.html#dihedral-style-class2-omp-command"
>
dihedral_style class2/omp command
</a></li>
<li
class=
"toctree-l2"
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class=
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"dihedral_cosine_shift_exp.html"
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dihedral_style cosine/shift/exp command
</a></li>
<li
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"toctree-l2"
><a
class=
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href=
"dihedral_cosine_shift_exp.html#dihedral-style-cosine-shift-exp-omp-command"
>
dihedral_style cosine/shift/exp/omp command
</a></li>
<li
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"dihedral_fourier.html"
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dihedral_style fourier command
</a></li>
<li
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"toctree-l2"
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class=
"reference internal"
href=
"dihedral_fourier.html#dihedral-style-fourier-omp-command"
>
dihedral_style fourier/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_harmonic.html"
>
dihedral_style harmonic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_harmonic.html#dihedral-style-harmonic-intel-command"
>
dihedral_style harmonic/intel command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_harmonic.html#dihedral-style-harmonic-omp-command"
>
dihedral_style harmonic/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_helix.html"
>
dihedral_style helix command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_helix.html#dihedral-style-helix-omp-command"
>
dihedral_style helix/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_hybrid.html"
>
dihedral_style hybrid command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_multi_harmonic.html"
>
dihedral_style multi/harmonic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_multi_harmonic.html#dihedral-style-multi-harmonic-omp-command"
>
dihedral_style multi/harmonic/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_nharmonic.html"
>
dihedral_style nharmonic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_nharmonic.html#dihedral-style-nharmonic-omp-command"
>
dihedral_style nharmonic/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_none.html"
>
dihedral_style none command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html"
>
dihedral_style opls command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html#dihedral-style-opls-intel-command"
>
dihedral_style opls/intel command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html#dihedral-style-opls-kk-command"
>
dihedral_style opls/kk command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html#dihedral-style-opls-omp-command"
>
dihedral_style opls/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_quadratic.html"
>
dihedral_style quadratic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_quadratic.html#dihedral-style-quadratic-omp-command"
>
dihedral_style quadratic/omp command
</a></li>
<li
class=
"toctree-l2 current"
><a
class=
"current reference internal"
href=
"#"
>
dihedral_style spherical command
</a><ul>
<li
class=
"toctree-l3"
><a
class=
"reference internal"
href=
"#syntax"
>
Syntax
</a></li>
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>
Examples
</a></li>
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Description
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Restrictions
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>
Related commands
</a></li>
</ul>
</li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_table.html"
>
dihedral_style table command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_table.html#dihedral-style-table-omp-command"
>
dihedral_style table/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_zero.html"
>
dihedral_style zero command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_charmm.html"
>
dihedral_style charmm command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_charmm.html#dihedral-style-charmm-intel-command"
>
dihedral_style charmm/intel command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_charmm.html#dihedral-style-charmm-kk-command"
>
dihedral_style charmm/kk command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_charmm.html#dihedral-style-charmm-omp-command"
>
dihedral_style charmm/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_class2.html"
>
dihedral_style class2 command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_class2.html#dihedral-style-class2-omp-command"
>
dihedral_style class2/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_cosine_shift_exp.html"
>
dihedral_style cosine/shift/exp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_cosine_shift_exp.html#dihedral-style-cosine-shift-exp-omp-command"
>
dihedral_style cosine/shift/exp/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_fourier.html"
>
dihedral_style fourier command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_fourier.html#dihedral-style-fourier-omp-command"
>
dihedral_style fourier/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_harmonic.html"
>
dihedral_style harmonic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_harmonic.html#dihedral-style-harmonic-intel-command"
>
dihedral_style harmonic/intel command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_harmonic.html#dihedral-style-harmonic-omp-command"
>
dihedral_style harmonic/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_helix.html"
>
dihedral_style helix command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_helix.html#dihedral-style-helix-omp-command"
>
dihedral_style helix/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_hybrid.html"
>
dihedral_style hybrid command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_multi_harmonic.html"
>
dihedral_style multi/harmonic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_multi_harmonic.html#dihedral-style-multi-harmonic-omp-command"
>
dihedral_style multi/harmonic/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_nharmonic.html"
>
dihedral_style nharmonic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_nharmonic.html#dihedral-style-nharmonic-omp-command"
>
dihedral_style nharmonic/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_none.html"
>
dihedral_style none command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html"
>
dihedral_style opls command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html#dihedral-style-opls-intel-command"
>
dihedral_style opls/intel command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html#dihedral-style-opls-kk-command"
>
dihedral_style opls/kk command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_opls.html#dihedral-style-opls-omp-command"
>
dihedral_style opls/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_quadratic.html"
>
dihedral_style quadratic command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_quadratic.html#dihedral-style-quadratic-omp-command"
>
dihedral_style quadratic/omp command
</a></li>
<li
class=
"toctree-l2 current"
><a
class=
"current reference internal"
href=
"#"
>
dihedral_style spherical command
</a><ul>
<li
class=
"toctree-l3"
><a
class=
"reference internal"
href=
"#syntax"
>
Syntax
</a></li>
<li
class=
"toctree-l3"
><a
class=
"reference internal"
href=
"#examples"
>
Examples
</a></li>
<li
class=
"toctree-l3"
><a
class=
"reference internal"
href=
"#description"
>
Description
</a></li>
<li
class=
"toctree-l3"
><a
class=
"reference internal"
href=
"#restrictions"
>
Restrictions
</a></li>
<li
class=
"toctree-l3"
><a
class=
"reference internal"
href=
"#related-commands"
>
Related commands
</a></li>
</ul>
</li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_table.html"
>
dihedral_style table command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_table.html#dihedral-style-table-omp-command"
>
dihedral_style table/omp command
</a></li>
<li
class=
"toctree-l2"
><a
class=
"reference internal"
href=
"dihedral_zero.html"
>
dihedral_style zero command
</a></li>
</ul>
</li>
<li
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Improper Styles
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<span
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dihedral_style spherical command
</h1>
<div
class=
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id=
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<h2>
Syntax
</h2>
<pre
class=
"literal-block"
>
dihedral_style spherical
</pre>
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<h2>
Examples
</h2>
<pre
class=
"literal-block"
>
dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0
dihedral_coeff 1 3 286.1 1 114 1 1 90 0 1 90.0 0
&
17.3 0 0.0 0 1 158 1 0 0.0 0
&
15.1 0 0.0 0 0 0.0 0 1 167.3 1
</pre>
</div>
<div
class=
"section"
id=
"description"
>
<h2>
Description
</h2>
<p>
The
<em>
spherical
</em>
dihedral style uses the potential:
</p>
<img
alt=
"_images/dihedral_spherical_angles.jpg"
class=
"align-center"
src=
"_images/dihedral_spherical_angles.jpg"
/>
<img
alt=
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class=
"align-center"
src=
"_images/dihedral_spherical.jpg"
/>
<p>
For this dihedral style, the energy can be any function that combines the
4-body dihedral-angle (phi) and the two 3-body bond-angles (theta1, theta2).
For this reason, there is usually no need to define 3-body
“
angle
”
forces
separately for the atoms participating in these interactions.
It is probably more efficient to incorporate 3-body angle forces into
the dihedral interaction even if it requires adding additional terms to
the expansion (as was done in the second example). A careful choice of
parameters can prevent singularities that occur with traditional
force-fields whenever theta1 or theta2 approach 0 or 180 degrees.
The last example above corresponds to an interaction with a single energy
minima located at phi=114, theta1=158, theta2=167.3 degrees, and it remains
numerically stable at all angles (phi, theta1, theta2). In this example,
the coefficients 17.3, and 15.1 can be physically interpreted as the
harmonic spring constants for theta1 and theta2 around their minima.
The coefficient 286.1 is the harmonic spring constant for phi after
division by sin(158)*sin(167.3) (the minima positions for theta1 and theta2).
</p>
<p>
The following coefficients must be defined for each dihedral type via the
<a
class=
"reference internal"
href=
"dihedral_coeff.html"
><span
class=
"doc"
>
dihedral_coeff
</span></a>
command as in the example above, or in
the Dihedral Coeffs section of a data file file read by the
<a
class=
"reference internal"
href=
"read_data.html"
><span
class=
"doc"
>
read_data
</span></a>
command:
</p>
<ul
class=
"simple"
>
<li>
n (integer
>
= 1)
</li>
<li>
C1 (energy)
</li>
<li>
K1 (typically an integer)
</li>
<li>
a1 (degrees)
</li>
<li>
u1 (typically 0.0 or 1.0)
</li>
<li>
L1 (typically an integer)
</li>
<li>
b1 (degrees, typically 0.0 or 90.0)
</li>
<li>
v1 (typically 0.0 or 1.0)
</li>
<li>
M1 (typically an integer)
</li>
<li>
c1 (degrees, typically 0.0 or 90.0)
</li>
<li>
w1 (typically 0.0 or 1.0)
</li>
<li>
[...]
</li>
<li>
Cn (energy)
</li>
<li>
Kn (typically an integer)
</li>
<li>
an (degrees)
</li>
<li>
un (typically 0.0 or 1.0)
</li>
<li>
Ln (typically an integer)
</li>
<li>
bn (degrees, typically 0.0 or 90.0)
</li>
<li>
vn (typically 0.0 or 1.0)
</li>
<li>
Mn (typically an integer)
</li>
<li>
cn (degrees, typically 0.0 or 90.0)
</li>
<li>
wn (typically 0.0 or 1.0)
</li>
</ul>
</div>
<hr
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<div
class=
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id=
"restrictions"
>
<h2>
Restrictions
</h2>
<p>
This dihedral style can only be used if LAMMPS was built with the
USER_MISC package. See the
<a
class=
"reference internal"
href=
"Section_start.html#start-3"
><span
class=
"std std-ref"
>
Making LAMMPS
</span></a>
section for more info on packages.
</p>
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>
<h2>
Related commands
</h2>
<p><a
class=
"reference internal"
href=
"dihedral_coeff.html"
><span
class=
"doc"
>
dihedral_coeff
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
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