I'm noticing an issue I have with the tremolox potential builder: apparently I cannot have a particle with more than one tag. If I do I get the errror "the potential set is missing support for particle "x" with tags ['y','z'].
Now, why would there be such a problem?
Basically I have a ferrocene molecule. I used a unique tag for all the carbon atoms involved in the two ciclopentadiene rings. All the ring atoms are bonded to a dummy hydrogen atom in the center and to the adjacent carbon atom
However then I need to set the dihedral to constrain the rotation of the rings parallel to each other. To do that I need to select two specific atoms of the ring and fix the dihedral [carbon,dummy atom, dummy atom, carbon].
However the only way I see to select a specific atom for a force field term is to assign a separate tag to it and reference the (atom type, tag) combination. If an atom can only have one tag the process of setting all interactions I need becomes extremely tedious because then I have to respecify separately all force field terms involving the new atom so I'd assume I'm missing on something