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move pair style and fix whitespace

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This commit is contained in:
Axel Kohlmeyer
2024-09-09 20:58:01 -04:00
parent 48689d1925
commit 68e134773c
5 changed files with 51 additions and 49 deletions
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22
doc/src/fix_qeq.rst
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@ -181,17 +181,17 @@ on atoms via the matrix inversion method. A tolerance of 1.0e-6 is
usually a good number. Keyword *alpha* can be used to change the Slater
type orbital exponent.
The *qeq/ctip* style describes partial charges on atoms in the same way as
style *qeq/shielded* but also enables the definition of charge bounds. Only
the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega* parameters from the
*qfile* file are used. When using the string *coul/ctip* as filename, these
parameters are extracted directly from an active *coul/ctip* pair style.
This style solves partial charges on atoms via the matrix inversion method.
Keyword *cdamp* can be used to change the damping parameter used to calculate
Coulomb interactions. Keyword *maxrepeat* can be used to adjust the number of
equilibration cycles allowed to ensure no atoms have crossed the charge bounds.
A value of 10 is usually a good choice. A tolerance between 1.0e-6 and 1.0e-8
is usually a good choice but should be checked in conjunction with the timestep
The *qeq/ctip* style describes partial charges on atoms in the same way as
style *qeq/shielded* but also enables the definition of charge bounds. Only
the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega* parameters from the
*qfile* file are used. When using the string *coul/ctip* as filename, these
parameters are extracted directly from an active *coul/ctip* pair style.
This style solves partial charges on atoms via the matrix inversion method.
Keyword *cdamp* can be used to change the damping parameter used to calculate
Coulomb interactions. Keyword *maxrepeat* can be used to adjust the number of
equilibration cycles allowed to ensure no atoms have crossed the charge bounds.
A value of 10 is usually a good choice. A tolerance between 1.0e-6 and 1.0e-8
is usually a good choice but should be checked in conjunction with the timestep
for adequate energy conservation during dynamic runs.
The *qeq/dynamic* style describes partial charges on atoms as point

32
doc/src/pair_coul.rst
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@ -288,14 +288,14 @@ Streitz-Mintmire parameterization for the material being modeled.
----------
Style *coul/ctip* computes the Coulomb interations as described in
:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
style *coul/dsf* but is further extended to the second derivative of
the potential and incorporates empirical charge shielding meant to
approximate the more expensive Coulomb integrals used in style *coul/streitz*.
Style *coul/ctip* computes the Coulomb interations as described in
:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
style *coul/dsf* but is further extended to the second derivative of
the potential and incorporates empirical charge shielding meant to
approximate the more expensive Coulomb integrals used in style *coul/streitz*.
More details can be found in the referenced paper. Like the style *coul/streitz*,
style *coul/ctip* is a variable charge potential and must be hybridized
with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
style *coul/ctip* is a variable charge potential and must be hybridized
with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
<fix_qeq>` command. For example:
@ -306,8 +306,8 @@ command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
pair_coeff * * coul/ctip NiO.ctip Ni O
fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
See the examples/ctip directory for an example input script using the CTIP
potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
See the examples/ctip directory for an example input script using the CTIP
potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
the example.
----------
@ -430,16 +430,18 @@ Restrictions
""""""""""""
The *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles are
part of the KSPACE package. The *coul/cut/global*, *coul/exclude* styles are
part of the EXTRA-PAIR package. The *tip4p/cut* style is part of the MOLECULE
package. A pair style is only enabled if LAMMPS was built with its
corresponding package. See the :doc:`Build package <Build_package>`
doc page for more info.
part of the KSPACE package. The *coul/cut/global*, *coul/exclude*, and
*coul/ctip* styles are part of the EXTRA-PAIR package. The *tip4p/cut*
style is part of the MOLECULE package. A pair style is only enabled if
LAMMPS was built with its corresponding package. See the
:doc:`Build package <Build_package>` page for more info.
Related commands
""""""""""""""""
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style, hybrid/overlay <pair_hybrid>`, :doc:`kspace_style <kspace_style>`
:doc:`pair_coeff <pair_coeff>`,
:doc:`pair_style hybrid/overlay <pair_hybrid>`,
:doc:`kspace_style <kspace_style>`
Default
"""""""