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mention pair style hybrid/scaled as alternative

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Axel Kohlmeyer
2023-02-25 17:17:41 -05:00
parent bb17541c30
commit c9b22ba04f
1 changed files with 11 additions and 8 deletions
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doc/src/fix_alchemy.rst
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@ -36,8 +36,8 @@ from 0.0 to 1.0 for the *second* partition (*p=1*). The forces used for
the propagation of the atoms will be the sum of the forces of the two
systems combined and scaled with their respective :math:`\lambda_p`
factor. This allows to perform transformations that are not easily
possible with :doc:`fix adapt <fix_adapt>` or :doc:`fix adapt/fep
<fix_adapt_fep>`.
possible with :doc:`pair style hybrid/scaled <pair_hybrid>`, :doc:`fix
adapt <fix_adapt>` or :doc:`fix adapt/fep <fix_adapt_fep>`.
Due to the specifics of the implementation, the initial geometry and
dimensions of the system must be exactly the same and the fix will
@ -45,12 +45,14 @@ synchronize them during the run. It is thus not possible to initialize
the two partitions by reading different data files or creating different
systems from scratch, but rather they have to be started from the same
system and then the desired modifications need to be applied to the
system of the second partition. The commands :doc:`fix adapt <fix_adapt>`
or :doc:`fix adapt/fep <fix_adapt_fep>` could be used for simulations
where the requirements for fix alchemy are not given.
system of the second partition. The commands :doc:`pair style
hybrid/scaled <pair_hybrid>`, :doc:`fix adapt <fix_adapt>` or :doc:`fix
adapt/fep <fix_adapt_fep>` could be used for simulations where the
requirements for fix alchemy are not given.
The commands below demonstrate how this can be done for the example of
transforming a pure copper system into a copper aluminum bronze.
The commands below demonstrate how the setup for the second partition
can be done for the example of transforming a pure copper system into a
copper/aluminum bronze.
.. code-block:: LAMMPS
@ -111,7 +113,8 @@ Related commands
""""""""""""""""
:doc:`compute pressure/alchemy <compute_pressure_alchemy>` command,
:doc:`fix adapt <fix_adapt>` command
:doc:`fix adapt <fix_adapt>` command, :doc:`fix adapt/fep <fix_adapt_fep>`
command, :doc:`pair_style hybrid/scaled <pair_hybrid>` command.
Default
"""""""