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<div class="section" id="dihedral-style-class2-command">
<span id="index-0"></span><h1>dihedral_style class2 command<a class="headerlink" href="#dihedral-style-class2-command" title="Permalink to this headline"></a></h1>
</div>
<div class="section" id="dihedral-style-class2-omp-command">
<h1>dihedral_style class2/omp command<a class="headerlink" href="#dihedral-style-class2-omp-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>dihedral_style class2
</pre></div>
</div>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>dihedral_style class2
dihedral_coeff 1 100 75 100 70 80 60
dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228
dihedral_coeff * ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010
dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270
dihedral_coeff * aat -13.5271 110.2453 105.1270
dihedral_coeff * bb13 0.0 1.0119 1.1010
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>The <em>class2</em> dihedral style uses the potential</p>
<img alt="_images/dihedral_class2.jpg" class="align-center" src="_images/dihedral_class2.jpg" />
<p>where Ed is the dihedral term, Embt is a middle-bond-torsion term,
Eebt is an end-bond-torsion term, Eat is an angle-torsion term, Eaat
is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.</p>
<p>Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium
bond lengths.</p>
<p>See <a class="reference internal" href="pair_class2.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
<p>Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas
must be defined for each dihedral type via the
<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above,
or in the data file or restart files read by the
<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
commands.</p>
<p>These are the 6 coefficients for the Ed formula:</p>
<ul class="simple">
<li>K1 (energy)</li>
<li>phi1 (degrees)</li>
<li>K2 (energy)</li>
<li>phi2 (degrees)</li>
<li>K3 (energy)</li>
<li>phi3 (degrees)</li>
</ul>
<p>For the Embt formula, each line in a
<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
5 coefficients, the first of which is &#8220;mbt&#8221; to indicate they are
MiddleBondTorsion coefficients. In a data file, these coefficients
should be listed under a &#8220;MiddleBondTorsion Coeffs&#8221; heading and you
must leave out the &#8220;mbt&#8221;, i.e. only list 4 coefficients after the
dihedral type.</p>
<ul class="simple">
<li>mbt</li>
<li>A1 (energy/distance)</li>
<li>A2 (energy/distance)</li>
<li>A3 (energy/distance)</li>
<li>r2 (distance)</li>
</ul>
<p>For the Eebt formula, each line in a
<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
9 coefficients, the first of which is &#8220;ebt&#8221; to indicate they are
EndBondTorsion coefficients. In a data file, these coefficients
should be listed under a &#8220;EndBondTorsion Coeffs&#8221; heading and you must
leave out the &#8220;ebt&#8221;, i.e. only list 8 coefficients after the dihedral
type.</p>
<ul class="simple">
<li>ebt</li>
<li>B1 (energy/distance)</li>
<li>B2 (energy/distance)</li>
<li>B3 (energy/distance)</li>
<li>C1 (energy/distance)</li>
<li>C2 (energy/distance)</li>
<li>C3 (energy/distance)</li>
<li>r1 (distance)</li>
<li>r3 (distance)</li>
</ul>
<p>For the Eat formula, each line in a
<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
9 coefficients, the first of which is &#8220;at&#8221; to indicate they are
AngleTorsion coefficients. In a data file, these coefficients should
be listed under a &#8220;AngleTorsion Coeffs&#8221; heading and you must leave out
the &#8220;at&#8221;, i.e. only list 8 coefficients after the dihedral type.</p>
<ul class="simple">
<li>at</li>
<li>D1 (energy/radian)</li>
<li>D2 (energy/radian)</li>
<li>D3 (energy/radian)</li>
<li>E1 (energy/radian)</li>
<li>E2 (energy/radian)</li>
<li>E3 (energy/radian)</li>
<li>theta1 (degrees)</li>
<li>theta2 (degrees)</li>
</ul>
<p>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
to radians internally; hence the units of D and E are in
energy/radian.</p>
<p>For the Eaat formula, each line in a
<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
4 coefficients, the first of which is &#8220;aat&#8221; to indicate they are
AngleAngleTorsion coefficients. In a data file, these coefficients
should be listed under a &#8220;AngleAngleTorsion Coeffs&#8221; heading and you
must leave out the &#8220;aat&#8221;, i.e. only list 3 coefficients after the
dihedral type.</p>
<ul class="simple">
<li>aat</li>
<li>M (energy/radian^2)</li>
<li>theta1 (degrees)</li>
<li>theta2 (degrees)</li>
</ul>
<p>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
to radians internally; hence the units of M are in energy/radian^2.</p>
<p>For the Ebb13 formula, each line in a
<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
4 coefficients, the first of which is &#8220;bb13&#8221; to indicate they are
BondBond13 coefficients. In a data file, these coefficients should be
listed under a &#8220;BondBond13 Coeffs&#8221; heading and you must leave out the
&#8220;bb13&#8221;, i.e. only list 3 coefficients after the dihedral type.</p>
<ul class="simple">
<li>bb13</li>
<li>N (energy/distance^2)</li>
<li>r1 (distance)</li>
<li>r3 (distance)</li>
</ul>
<hr class="docutils" />
<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.</p>
<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
<p>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
more instructions on how to use the accelerated styles effectively.</p>
</div>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<p>This dihedral style can only be used if LAMMPS was built with the
CLASS2 package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
section for more info on packages.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
<p><strong>Default:</strong> none</p>
<hr class="docutils" />
<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
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