Since my “bonds” are actually generated within the pair style I don’t think I can use that. I want to do something like the special bonds command, but only have it remove it from consideration of charge. How do I set those weights from within a pair style? or can I?
matthew
Since my "bonds" are actually generated within the pair style I don't
think I can use that. I want to do something like the special bonds
command, but only have it remove it from consideration of charge. How do I
set those weights from within a pair style? or can I?
the simplest approach i can think of quickly, is probably to add two
integers as per-atom properties via fix property/atom as 1-2 and 1-3 pair
label. you can initialize these to 0 and then when you loop over the
neighbor list for the first time and determine an atom is in a 1-2 or 1-3
pair set the corresponding property to 1 for both atoms in the pair (make
sure that communication of ghost atom data is enabled with "ghost yes").
afterwards and after a reverse communication, you can do one pass over all
atoms to consolidate that data, followed by a forward communication before
you process charge and other interactions as usual, but testing for the
extra properties as needed.
axel