We need to differentiate between the handling of exceptions, exclusions, and the reaction-field correction term. For what it's worth, I don't think that martini uses exceptions at all, so they could probably be removed. This would simplify the code a lot, but would be a bit of a nightmare if we ever needed to add them back...
The main issue is to separate out the handing of exceptions and exclusions due to the way the reaction field term works.
For any exception or exclusion
ensure that interaction is excluded from both the LJ and ES nonbonded forces
For any exception
ensure that a modified interaction is added to both the LJ and ES forces
we currently don't have the required ES force, this must be added
For any exclusion
we don't need to do anything for the LJ component
we need to add the RF correction for the ES component
We need to differentiate between the handling of exceptions, exclusions, and the reaction-field correction term. For what it's worth, I don't think that martini uses exceptions at all, so they could probably be removed. This would simplify the code a lot, but would be a bit of a nightmare if we ever needed to add them back...
The main issue is to separate out the handing of exceptions and exclusions due to the way the reaction field term works.