forked from lijiext/lammps
67 lines
2.3 KiB
Plaintext
67 lines
2.3 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix qmmm command :h3
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[Syntax:]
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fix ID group-ID qmmm :pre
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ID, group-ID are documented in "fix"_fix.html command
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qmmm = style name of this fix command :ul
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[Examples:]
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fix 1 qmol qmmm
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[Description:]
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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"_espresso plane
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wave DFT package. Electrostatic coupling is in preparation and the
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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.
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:link(espresso,http://www.quantum-espresso.org)
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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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Details about how to use this fix are currently documented in the
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description of the QM/MM interface code itself in lib/qmmm/README.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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No information about this fix is written to "binary restart
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files"_restart.html. None of the "fix_modify"_fix_modify.html 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 "output
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commands"_Section_howto.html#howto_15. No parameter of this fix can
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be used with the {start/stop} keywords of the "run"_run.html command.
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This fix is not invoked during "energy minimization"_minimize.html.
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[Restrictions:]
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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 "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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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.
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[Related commands:] none
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[Default:] none
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