2014-04-05 04:02:51 +08:00
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>fix qmmm command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>fix ID group-ID qmmm
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>qmmm = style name of this fix command
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</UL>
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<P><B>Examples:</B>
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</P>
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<P>fix 1 qmol qmmm
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</P>
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<P><B>Description:</B>
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</P>
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2014-04-05 04:06:29 +08:00
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<P>This fix provides functionality to enable a quantum
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mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
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mechanical code. The current implementation only supports an ONIOM
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style mechanical coupling to the Quantum ESPRESSO plane wave DFT
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package. Electrostatic coupling is in preparation and the interface
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has been written in a manner that coupling to other QM codes should be
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possible without changes to LAMMPS itself.
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2014-04-05 04:02:51 +08:00
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</P>
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2014-04-05 04:06:29 +08:00
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<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
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development in order to encourage contributions for interfaces to
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other QM codes. This will allow the LAMMPS side of the implementation
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to be adapted if necessary before being finalized.
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</P>
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<P>Details about how to use this fix are currently documented in the
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2014-04-05 04:02:51 +08:00
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description of the QM/MM interface code itself in lib/qmmm/README.
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</P>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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<P>No information about this fix is written to <A HREF = "restart.html">binary restart
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files</A>. None of the <A HREF = "fix_modify.html">fix_modify</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 HREF = "Section_howto.html#howto_15">output
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commands</A>. No parameter of this fix can
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be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
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This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<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 HREF = "Section_start.html#start_3">Making
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LAMMPS</A> section for more info.
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</P>
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<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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2014-04-05 04:06:29 +08:00
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executable. See the lib/qmmm/README file for details.
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2014-04-05 04:02:51 +08:00
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</P>
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<P><B>Related commands:</B> none
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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