Specifying forcefields to specific residues

[bc118]

In some cases, I would like to individually select force fields for a specific residue. For example, instances like the attached Pore_Builder_Example [https://github.com/rmatsum836/Pore-Builder], as we will be working with a modified graphene structure in a similar fashion.

We have built a patch to do this for the GOMC and LAMMPS writer files. However, we would like to discuss if this should be put in foyer instead of the GOMC and LAMMPS write functions? Also, should this be done now or should we wait until it is GMSO is implemented?

Additionally, Ray has done something similar a while back Rays_code. Ray used dictionaries instead of the lists that were used in my example below (list were utilized as these inputs are existing in the compound.save functions), but both are doing the same task.

The example code is attached.
Specific_FF_to_residue.zip

Lastly, if we build this into foyer/GMSO we may want it to atom type a residue and then copy the values to the same residues. This may allow the FF application to not take excessively long with 100k atoms, etc.

Please provide your thoughts and feedback.

Thanks,

Brad

[CalCraven]

Closed with addition of GMSO parameterization