Commit 0252347d authored by Steve Plimpton's avatar Steve Plimpton
Browse files

sync with 7Sep16 patch

parent c9455c90

doc/html/Manual.html

+2 −2
Original line number Diff line number Diff line
@@ -134,8 +134,8 @@ 
            

  <H1></H1><div class="section" id="lammps-documentation">

<h1>LAMMPS Documentation</h1>

<div class="section" id="aug-2016-version">

<h2>27 Aug 2016 version</h2>

<div class="section" id="sep-2016-version">

<h2>7 Sep 2016 version</h2>

</div>

<div class="section" id="version-info">

<h2>Version info:</h2>

doc/html/Section_packages.html

+1 −1
Original line number Diff line number Diff line
@@ -493,7 +493,7 @@ name links to a sub-section below with more details.</p> 
<td>python</td>

<td>lib/python</td>

</tr>

<tr class="row-even"><td><a class="reference internal" href="Section_tools.html#reax"><span class="std std-ref">REAX</span></a></td>

<tr class="row-even"><td><a class="reference internal" href="#reax"><span class="std std-ref">REAX</span></a></td>

<td>ReaxFF potential</td>

<td>Aidan Thompson (Sandia)</td>

<td><a class="reference internal" href="pair_reax.html"><span class="doc">pair_style reax</span></a></td>

doc/html/compute_rdf.html

+1 −1
Original line number Diff line number Diff line
@@ -227,7 +227,7 @@ atoms of type jtypeN.</p> 
to a file is to use the <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command, for

example:</p>

<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">myRDF</span> <span class="nb">all</span> <span class="n">rdf</span> <span class="mi">50</span>

<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myRDF</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">rdf</span> <span class="n">mode</span> <span class="n">vector</span>

<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myRDF</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">rdf</span> <span class="n">mode</span> <span class="n">vector</span>

</pre></div>

</div>

<p><strong>Output info:</strong></p>

doc/html/fix_lb_pc.html

+1 −1
Original line number Diff line number Diff line
@@ -146,7 +146,7 @@ 
<h2>Description</h2>

<p>Update the positions and velocities of the individual particles

described by <em>group-ID</em>, experiencing velocity-dependent hydrodynamic

forces, using the integration algorithm described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span class="std std-ref">Mackay et al.</span></a>.  This integration algorithm should only be used if a

forces, using the integration algorithm described in <a class="reference internal" href="#mackay"><span class="std std-ref">Mackay et al.</span></a>.  This integration algorithm should only be used if a

user-specified value for the force-coupling constant used in <a class="reference internal" href="fix_lb_fluid.html"><span class="doc">fix lb/fluid</span></a> has been set; do not use this integration

algorithm if the force coupling constant has been set by default.</p>

</div>

doc/html/pair_thole.html

+2 −2
Original line number Diff line number Diff line
@@ -189,8 +189,8 @@ short distances by a function</p> 
\frac{s_{ij} r_{ij} }{2} \right)

\exp \left( - s_{ij} r_{ij} \right) \end{equation}\]</div>

<p>This function results from an adaptation to point charges

<a class="reference internal" href="tutorial_drude.html#noskov"><span class="std std-ref">(Noskov)</span></a> of the dipole screening scheme originally proposed

by <a class="reference internal" href="tutorial_drude.html#thole"><span class="std std-ref">Thole</span></a>. The scaling coefficient <span class="math">\(s_{ij}\)</span> is determined

<a class="reference internal" href="#noskov"><span class="std std-ref">(Noskov)</span></a> of the dipole screening scheme originally proposed

by <a class="reference internal" href="#thole"><span class="std std-ref">Thole</span></a>. The scaling coefficient <span class="math">\(s_{ij}\)</span> is determined

by the polarizability of the atoms, <span class="math">\(\alpha_i\)</span>, and by a Thole

damping parameter <span class="math">\(a\)</span>.  This Thole damping parameter usually takes

a value of 2.6, but in certain force fields the value can depend upon

CRA Git | Maintained and supported by SUSTech CRA and CCSE