git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14950 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/html/_sources/fix_qmmm.txt

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+.. index:: fix qmmm
+
+fix qmmm command
+================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   fix ID group-ID qmmm
+
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* qmmm = style name of this fix command
+
+Examples
+""""""""
+
+fix 1 qmol qmmm
+
+Description
+"""""""""""
+
+This fix provides functionality to enable a quantum
+mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
+mechanical code.  The current implementation only supports an ONIOM
+style mechanical coupling to the `Quantum ESPRESSO <espresso_>`_ plane
+wave DFT package.  Electrostatic coupling is in preparation and the
+interface has been written in a manner that coupling to other QM codes
+should be possible without changes to LAMMPS itself.
+
+.. _espresso: http://www.quantum-espresso.org
+
+
+
+The interface code for this is in the lib/qmmm directory of the LAMMPS
+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
+to be adapted if necessary before being finalized.
+
+Details about how to use this fix are currently documented in the
+description of the QM/MM interface code itself in lib/qmmm/README.
+
+Restart, fix_modify, output, run start/stop, minimize info
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
+are relevant to this fix.  No global scalar or vector or per-atom
+quantities are stored by this fix for access by various :ref:`output commands <howto_15>`.  No parameter of this fix can
+be used with the *start/stop* keywords of the :doc:`run <run>` command.
+This fix is not invoked during :doc:`energy minimization <minimize>`.
+
+Restrictions
+""""""""""""
+
+
+This fix is part of the USER-QMMM package.  It is only enabled if
+LAMMPS was built with that package. It also requires building a
+library provided with LAMMPS.  See the :ref:`Making LAMMPS <start_3>` section for more info.
+
+The fix is only functional when LAMMPS is built as a library and
+linked with a compatible QM program and a QM/MM frontend into a QM/MM
+executable.  See the lib/qmmm/README file for details.
+
+**Related commands:** none
+
+**Default:** none
+
+
+.. _lws: http://lammps.sandia.gov
+.. _ld: Manual.html
+.. _lc: Section_commands.html#comm