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Merge pull request #3845 from ndtrung81/dielectric-updates2

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Update and bugfix for the DIELECTRIC package
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Axel Kohlmeyer
2023-07-10 11:50:23 -04:00
committed by GitHub
parent 6a8ca34ce8 a4cba99ff9
commit 469ffc7aba
5 changed files with 20 additions and 64 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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