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fix spelling and reformat

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This commit is contained in:
Axel Kohlmeyer
2023-04-21 17:46:42 -04:00
parent 4890d820f6
commit d1ecb206f6
2 changed files with 20 additions and 20 deletions
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20
doc/src/fix_mdi_qm.rst
View File

@ -280,24 +280,24 @@ invoked by the :doc:`minimize <minimize>` command.
Restrictions
""""""""""""
This command is part of the MDI package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package
This fix is part of the MDI package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
codes (MD or QM codes), the :doc:`units <units>` command should be
used to specify *real* or *metal* units. This will ensure the correct
unit conversions between LAMMPS and MDI units. The other code will
also perform similar unit conversions into its preferred units.
codes (MD or QM codes), the :doc:`units <units>` command should be used
to specify *real* or *metal* units. This will ensure the correct unit
conversions between LAMMPS and MDI units. The other code will also
perform similar unit conversions into its preferred units.
LAMMPS can also be used as an MDI driver in other unit choices it
supports, e.g. *lj*, but then no unit conversion to MDI units is
performed.
If this fix is used in conjuction with a QM code that does not support
periodic boundary conditions (more specifically, a QM code that does
not support the ``>CELL`` MDI command), the LAMMPS system must be
fully non-periodic. I.e. no dimension of the system can be periodic.
If this fix is used in conjunction with a QM code that does not support
periodic boundary conditions (more specifically, a QM code that does not
support the ``>CELL`` MDI command), the LAMMPS system must be fully
non-periodic. I.e. no dimension of the system can be periodic.
Related commands
""""""""""""""""

20
doc/src/fix_mdi_qmmm.rst
View File

@ -251,20 +251,20 @@ minimization, invoked by the :doc:`minimize <minimize>` command.
Restrictions
""""""""""""
This command is part of the MDI package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package
This command is part of the MDI package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
codes (MD or QM codes), the :doc:`units <units>` command should be
used to specify *real* or *metal* units. This will ensure the correct
unit conversions between LAMMPS and MDI units. The other code will
also perform similar unit conversions into its preferred units.
codes (MD or QM codes), the :doc:`units <units>` command should be used
to specify *real* or *metal* units. This will ensure the correct unit
conversions between LAMMPS and MDI units. The other code will also
perform similar unit conversions into its preferred units.
If this fix is used in conjuction with a QM code that does not support
periodic boundary conditions (more specifically, a QM code that does
not support the ``>CELL`` MDI command), the LAMMPS system must be
fully non-periodic. I.e. no dimension of the system can be periodic.
If this fix is used in conjunction with a QM code that does not support
periodic boundary conditions (more specifically, a QM code that does not
support the ``>CELL`` MDI command), the LAMMPS system must be fully
non-periodic. I.e. no dimension of the system can be periodic.
Related commands
""""""""""""""""