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Reverted the zero net induced charge constraint, updated the fix polarize doc page for q_scaled and q

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Trung Nguyen
2023-06-14 00:28:24 -05:00
parent 54286ce4dd
commit 233fb67eaa
4 changed files with 15 additions and 61 deletions
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15
doc/src/fix_polarize.rst
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@ -130,10 +130,23 @@ Fix *polarize/functional* employs the energy functional variation
approach as described in :ref:`(Jadhao) <Jadhao>` to solve
:math:`\sigma_b`.
The induced charges computed by these fixes are stored in the *q_scaled* field,
and can be accessed as in the following example:
.. code-block:: LAMMPS
compute qs all property/atom q_scaled
dump 1 all custom 1000 all.txt id type q x y z c_qs
Note that the *q* field is the regular atom charges, which do not change
during the simulation. For interface particles, *q_scaled* is the sum
of the real charge, divided by the local dielectric constant *epsilon*,
and their induced charges. For non-interface particles, *q_scaled* is
the real charge, divided by the local dielectric constant *epsilon*.
More details on the implementation of these fixes and their recommended
use are described in :ref:`(NguyenTD) <NguyenTD>`.
Restart, fix_modify, output, run start/stop, minimize info
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