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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14957 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-05-09 19:31:29 +00:00
parent 5bc5c6ba93
commit 5b2d4fe6b1
57 changed files with 100 additions and 104 deletions
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doc/html/fix_qtb.html
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@ -158,7 +158,7 @@
<h2>Description</h2>
<p>This command performs the quantum thermal bath scheme proposed by
<a class="reference internal" href="#dammak"><span class="std std-ref">(Dammak)</span></a> to include self-consistent quantum nuclear effects,
when used in conjunction with the <a class="reference internal" href="fix_nve.html"><span class="doc">fix nve</span></a> or <a class="reference internal" href="fix_nh.html"><span class="doc">fix nph</span></a> commands.</p>
when used in conjunction with the <span class="xref doc">fix nve</span> or <a class="reference internal" href="fix_nh.html"><span class="doc">fix nph</span></a> commands.</p>
<p>Classical molecular dynamics simulation does not include any quantum
nuclear effect. Quantum treatment of the vibrational modes will
introduce zero point energy into the system, alter the energy power
@ -241,7 +241,7 @@ Mbytes.</p>
Nose/Hoover thermostatting AND time integration, this fix does NOT
perform time integration. It only modifies forces to a colored
thermostat. Thus you must use a separate time integration fix, like
<a class="reference internal" href="fix_nve.html"><span class="doc">fix nve</span></a> or <a class="reference internal" href="fix_nh.html"><span class="doc">fix nph</span></a> to actually update the
<span class="xref doc">fix nve</span> or <a class="reference internal" href="fix_nh.html"><span class="doc">fix nph</span></a> to actually update the
velocities and positions of atoms (as shown in the
examples). Likewise, this fix should not normally be used with other
fixes or commands that also specify system temperatures , e.g. <a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a> and <a class="reference internal" href="fix_temp_rescale.html"><span class="doc">fix temp/rescale</span></a>.</p>
@ -263,7 +263,7 @@ LAMMPS was built with that package. See the <a class="reference internal" href="
<hr class="docutils" />
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="fix_nve.html"><span class="doc">fix nve</span></a>, <a class="reference internal" href="fix_nh.html"><span class="doc">fix nph</span></a>, <a class="reference internal" href="fix_langevin.html"><span class="doc">fix langevin</span></a>, <a class="reference internal" href="fix_qbmsst.html"><span class="doc">fix qbmsst</span></a></p>
<p><span class="xref doc">fix nve</span>, <a class="reference internal" href="fix_nh.html"><span class="doc">fix nph</span></a>, <a class="reference internal" href="fix_langevin.html"><span class="doc">fix langevin</span></a>, <a class="reference internal" href="fix_qbmsst.html"><span class="doc">fix qbmsst</span></a></p>
</div>
<hr class="docutils" />
<div class="section" id="default">