fix qmmm command

Syntax

fix ID group-ID qmmm
  • ID, group-ID are documented in 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 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.

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 binary restart files. None of the 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 output commands. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

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 Build package doc page 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