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revised doc for bond_style special

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David Nicholson
2020-01-31 12:26:00 -05:00
parent 9b3a93d222
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doc/src/bond_special.rst
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@ -26,22 +26,36 @@ Description
The *special* bond style can be used to impose weighted Lennard Jones and/or
Coloumbic interactions on any two particles in the system. It can be used for
cases that cannot be handled in :doc:`special_bonds <special_bonds>`, such as
1-5 interactions or hyrbrid simulations that require the use of different
weighting factors for different molecules.
1-5 interactions or complex systems that require the use of different
weighting factors for different molecules. It is a potential of the form:
.. math::
E = w_{LJ} E_{LJ} + w_{Coul}E_{Coul}
The following coefficients must be defined for each bond type via the
:doc:`bond_coeff <bond_coeff>` command as in the example above, or in
the data file or restart files read by the :doc:`read_data <read_data>`
or :doc:`read_restart <read_restart>` commands:
* `w_lj` weight (0.0 to 1.0) on pairwise Lennard-Jones interactions
* :math:`w_{LJ}` weight (0.0 to 1.0) on pairwise Lennard-Jones interactions
* `w_coul` weight (0.0 to 1.0) on pairwise Coulombic interactions
This command will typically be used in conjunction with
* :math:`w_{Coul}` weight (0.0 to 1.0) on pairwise Coulombic interactions
----------
This style has strict requirements on the :doc:`special_bonds <special_bonds>`
setting. 1-2 interactions must have weights of zero. 1-3 interactions must
either have weights of zero or the *angle* setting must be turned on. 1-4
interactions must have weights of zero or the *dihedral* setting must be turned
on. These requirements ensure that the new bonds created by this style do not
create spurious 1-2, 1-3 or 1-4 interactions.
This style should be used in conjunction with a regular bond style via
:doc:`bond_style hybrid <bond_hybrid>`. Since it can be used to create
bonded interactions between particles that are further away than usual
(e.g. 1-5 or 1-6 interactions), this style may require an increase in the
communication cutoff via the :doc:`neigh_modify <neigh_modify>` command.
Restrictions
@ -54,6 +68,6 @@ page for more info.
Related commands
""""""""""""""""
:doc:`bond_coeff <bond_coeff>`, :doc:`special_bonds <special_bonds>`,
:doc:`bond_coeff <bond_coeff>`, :doc:`special_bonds <special_bonds>`
**Default:** none