Merge pull request #2596 from lammps/create-bonds-bugs

fix issues with multiple uses of create_bonds command
This commit is contained in:
Axel Kohlmeyer
2021-02-10 20:35:55 -05:00
committed by GitHub
4 changed files with 15 additions and 3 deletions

View File

@ -125,6 +125,16 @@ cannot appear in the neighbor list, to avoid creation of duplicate
bonds. The neighbor list for all atom type pairs must also extend to
a distance that encompasses the *rmax* for new bonds to create.
.. note::
If you want to create bonds between pairs of 1-3 or 1-4 atoms in
the current bond topology, then you need to use :doc:`special_bonds
lj 0 1 1 <special_bonds>` to insure those pairs appear in the
neighbor list. They will not appear with the default special_bonds
settings which are zero for 1-2, 1-3, and 1-4 atoms. 1-3 or 1-4
atoms are those which are 2 hops or 3 hops apart in the bond
topology.
An additional requirement for this style is that your system must be
ready to perform a simulation. This means, for example, that all
:doc:`pair_style <pair_style>` coefficients be set via the