Commit 46021a57 authored by David Nicholson's avatar David Nicholson
Browse files

addressed incompatibility with long range coulombics

parent 7671d12e
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+4 −9
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@@ -73,8 +73,8 @@ ensure that the new bonds created by this style do not create spurious
Specifically 1-2 interactions must have weights of zero, 1-3
interactions must either have weights of unity or :doc:`special_bonds
angle yes <special_bonds>` must be used, and 1-4 interactions must
have weights of unity or the *dihedral* setting must be turned on or
:doc:`special_bonds dihedral yes <special_bonds>` must be used.
have weights of unity or :doc:`special_bonds dihedral yes <special_bonds>` 
must be used.

If this command is used to create bonded interactions between
particles that are further apart than usual (e.g. 1-5 or 1-6
@@ -92,13 +92,8 @@ page for more info.
This bond style requires use of a :doc:`pair_style <pair_style>` which
computes a pairwise interaction.  Many-body potentials do not.

Q: Does this command work with long-range Coulombics?  E.g. if used to
weight 1-5 interactions between charged particles and also used with
PPPM, does it give the right answer?  The special bond weight settings
are treated explicity in pair styles like pair lj/cut/coul/long.
Either way, the answer to this Q should be explained on this page.
And if the answer is no, then I think an error check should be made in
the code.
This command is not compatible with long-range Coulombic interactions. If a 
`kspace_style <kspace_style>` is declared, an error will be issued.

Related commands
""""""""""""""""
+3 −0
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@@ -61,6 +61,9 @@ void BondSpecial::init_style()
                                       force->special_coul[3] != 1.0))
    error->all(FLERR,"Invalid 1-4 setting for bond style special.");

  if (force->kspace != NULL)
    error->all(FLERR,"Bond style special is not compatible with long range "
        "Coulombic interactions");
}

/* ---------------------------------------------------------------------- */
+4 −0
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@@ -71,4 +71,8 @@ E: Invalid 1-4 setting for bond style special.
Bond style special must be used with 1.0 factors for 1-4 special bonds or the
dihedral keyword set to yes.

E: Bond style special is not compatible with long range Coulombic interactions.

Self-explanatory.

*/