Opening this issue up to anyone else. The idea is to construct mbuild particles _particleName with the underscore in order to denote "custom elements". Then a foyer ff xml could be used, with atomtype lines including def="[_particleName]". Could be good for coarse-grained systems.
In technical detail, this sort of underscore-custom-element mechanism is important if we need to generate a parametrized pmd.Structure via mb.Compound and foyer.Forcefield
Opening this issue up to anyone else. The idea is to construct mbuild particles
_particleNamewith the underscore in order to denote "custom elements". Then a foyer ff xml could be used, with atomtype lines includingdef="[_particleName]". Could be good for coarse-grained systems.In technical detail, this sort of underscore-custom-element mechanism is important if we need to generate a parametrized
pmd.Structureviamb.Compoundandfoyer.Forcefield