Open mattwthompson opened 1 year ago
Here is where it would ultimately land in the OpenMM exporter: https://github.com/openforcefield/openff-interchange/blob/348e1518363c9c8f9ec95cf737a939c196249d5f/openff/interchange/interop/openmm/_nonbonded.py#L576
after being set earlier while processing things:
Description It would be useful, at least for fitting experiments, to use non-Lorentz-Berthelot mixing rules. This is already partially implemented by nature of Foyer's OPLS-AA using geometric mixing rules, but it would be useful to support more cases, including as general as arbitrary expressions. These are generally straightforward to implement in OpenMM. As far as I know, GROMACS supports these two but nothing more exotic. I'm not sure what Amber supports.
This should be implemented by allowing other values to
SMIRNOFFvdWHandler.mixing_rule
or the same attribute on similar classes. I'm not sure if these should be allowed to be a mix of expressions and names, possible both using aliases.@chapincavender and others at OpenFF have interest in experimenting with the mixing/combining rule for experimental non-bonded fits. It's not identified at an immediate priority.