atype exclusion in fix/bond create?


When creating a new bond using fix bond/create, and invoking the atype keyword, “any new 3-body interactions inferred by the creation of a bond will create new angles of type ‘angle type’, with parameters assigned by the corresponding ‘angle coeff’ command.”

Does the current version of LAMMPS have the functionality to exclude certain atom types from the creation of new angles? For example, forming a carbon-carbon bond by bonding a C-CH2 to another C to form C-(CH2)-C, and invoking atype to only work on the C-C-C angle, and not creating new C-C-H angles.


fix bond/create is rather simple minded and the support for topology creation beyond bonds has been an afterthought. for more complex bond creation scenarios you may be better off using fix bond/react instead.