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< title > fix qmmm command — LAMMPS documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_start.html" > 2. Getting Started< / a > < / li >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_modify.html" > 10. Modifying & extending LAMMPS< / a > < / li >
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< li > fix qmmm command< / li >
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< a href = "http://lammps.sandia.gov" > Website< / a >
< a href = "Section_commands.html#comm" > Commands< / a >
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< span id = "index-0" > < / span > < h1 > fix qmmm command< a class = "headerlink" href = "#fix-qmmm-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
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< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > fix ID group-ID qmmm
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< li > ID, group-ID are documented in < a class = "reference internal" href = "fix.html" > < em > fix< / em > < / a > command< / li >
< li > qmmm = style name of this fix command< / li >
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< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > fix 1 qmol qmmm< / p >
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This fix provides functionality to enable a quantum
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mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
mechanical code. The current implementation only supports an ONIOM
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style mechanical coupling to the < a class = "reference external" href = "http://www.quantum-espresso.org" > Quantum ESPRESSO< / a > plane
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wave DFT package. Electrostatic coupling is in preparation and the
interface has been written in a manner that coupling to other QM codes
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should be possible without changes to LAMMPS itself.< / p >
< p > The interface code for this is in the lib/qmmm directory of the LAMMPS
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distribution and is being made available at this early stage of
development in order to encourage contributions for interfaces to
other QM codes. This will allow the LAMMPS side of the implementation
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to be adapted if necessary before being finalized.< / p >
< p > Details about how to use this fix are currently documented in the
description of the QM/MM interface code itself in lib/qmmm/README.< / p >
< / div >
< div class = "section" id = "restart-fix-modify-output-run-start-stop-minimize-info" >
< h2 > Restart, fix_modify, output, run start/stop, minimize info< a class = "headerlink" href = "#restart-fix-modify-output-run-start-stop-minimize-info" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > No information about this fix is written to < a class = "reference internal" href = "restart.html" > < em > binary restart files< / em > < / a > . None of the < a class = "reference internal" href = "fix_modify.html" > < em > fix_modify< / em > < / a > options
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are relevant to this fix. No global scalar or vector or per-atom
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quantities are stored by this fix for access by various < a class = "reference internal" href = "Section_howto.html#howto-15" > < span > output commands< / span > < / a > . No parameter of this fix can
be used with the < em > start/stop< / em > keywords of the < a class = "reference internal" href = "run.html" > < em > run< / em > < / a > command.
This fix is not invoked during < a class = "reference internal" href = "minimize.html" > < em > energy minimization< / em > < / a > .< / p >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This fix is part of the USER-QMMM package. It is only enabled if
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LAMMPS was built with that package. It also requires building a
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library provided with LAMMPS. See the < a class = "reference internal" href = "Section_start.html#start-3" > < span > Making LAMMPS< / span > < / a > section for more info.< / p >
< p > The fix is only functional when LAMMPS is built as a library and
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linked with a compatible QM program and a QM/MM frontend into a QM/MM
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executable. See the lib/qmmm/README file for details.< / p >
< p > < strong > Related commands:< / strong > none< / p >
< p > < strong > Default:< / strong > none< / p >
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© Copyright 2013 Sandia Corporation.
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