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<li>dihedral_style hybrid command</li>
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<div class="section" id="dihedral-style-hybrid-command">
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<span id="index-0"></span><h1>dihedral_style hybrid command<a class="headerlink" href="#dihedral-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>dihedral_style hybrid style1 style2 ...
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</pre></div>
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</div>
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<ul class="simple">
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<li>style1,style2 = list of one or more dihedral styles</li>
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</ul>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>dihedral_style hybrid harmonic helix
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dihedral_coeff 1 harmonic 6.0 1 3
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dihedral_coeff 2* helix 10 10 10
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>The <em>hybrid</em> style enables the use of multiple dihedral styles in one
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simulation. An dihedral style is assigned to each dihedral type. For
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example, dihedrals in a polymer flow (of dihedral type 1) could be
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computed with a <em>harmonic</em> potential and dihedrals in the wall
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boundary (of dihedral type 2) could be computed with a <em>helix</em>
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potential. The assignment of dihedral type to style is made via the
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<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command or in the data file.</p>
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<p>In the dihedral_coeff commands, the name of a dihedral style must be
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added after the dihedral type, with the remaining coefficients being
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those appropriate to that style. In the example above, the 2
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dihedral_coeff commands set dihedrals of dihedral type 1 to be
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computed with a <em>harmonic</em> potential with coefficients 6.0, 1, 3 for
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K, d, n. All other dihedral types (2-N) are computed with a <em>helix</em>
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potential with coefficients 10, 10, 10 for A, B, C.</p>
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<p>If dihedral coefficients are specified in the data file read via the
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<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
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E.g. “harmonic” or “helix”, must be added after the dihedral type, for
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each line in the “Dihedral Coeffs” section, e.g.</p>
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<div class="highlight-python"><div class="highlight"><pre>Dihedral Coeffs
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>1 harmonic 6.0 1 3
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2 helix 10 10 10
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...
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</pre></div>
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</div>
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<p>If <em>class2</em> is one of the dihedral hybrid styles, the same rule holds
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for specifying additional AngleTorsion (and EndBondTorsion, etc)
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coefficients either via the input script or in the data file.
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I.e. <em>class2</em> must be added to each line after the dihedral type. For
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lines in the AngleTorsion (or EndBondTorsion, etc) section of the data
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file for dihedral types that are not <em>class2</em>, you must use an
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dihedral style of <em>skip</em> as a placeholder, e.g.</p>
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<div class="highlight-python"><div class="highlight"><pre>AngleTorsion Coeffs
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>1 skip
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2 class2 1.0 1.0 1.0 3.0 3.0 3.0 30.0 50.0
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...
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</pre></div>
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</div>
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<p>Note that it is not necessary to use the dihedral style <em>skip</em> in the
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input script, since AngleTorsion (or EndBondTorsion, etc) coefficients
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need not be specified at all for dihedral types that are not <em>class2</em>.</p>
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<p>A dihedral style of <em>none</em> with no additional coefficients can be used
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in place of a dihedral style, either in a input script dihedral_coeff
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command or in the data file, if you desire to turn off interactions
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for specific dihedral types.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<p>This dihedral style can only be used if LAMMPS was built with the
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MOLECULE package (which it is by default). See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
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<p>Unlike other dihedral styles, the hybrid dihedral style does not store
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dihedral coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. Thus when retarting a simulation from a
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restart file, you need to re-specify dihedral_coeff commands.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
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<p><strong>Default:</strong> none</p>
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