Describe the behavior you would like added to Foyer
While Solving for https://github.com/openforcefield/openff-system/pull/114, we have relied on bunch of internal methods from an OpenMM ForceField, This is not Ideal, as this is assuming that the OpenMM API will be unchanged and always be used with Foyer. However, we might consider an alternative like as suggested by @mattwthompson here. This will be generic for a foyer/gmso forcefield for that matter.
Describe the solution you'd like
Something like the following API endpoint for the current version of the Forcefield class.
import foyer
oplsaa = foyer.Forcefield(name="oplsaa")
oplsaa.get_parameters(group="Atoms", key="opls_151") # arguments should be named differently
# prints something containing values of sigma/espilon/q
oplsaa.get_parameters(group="Bonds", key=["CT", "CT"])
# prints something containing k, length
umesh-timalsina
commented
3 years ago
Describe the behavior you would like added to Foyer While Solving for https://github.com/openforcefield/openff-system/pull/114, we have relied on bunch of internal methods from an OpenMM ForceField, This is not Ideal, as this is assuming that the OpenMM API will be unchanged and always be used with Foyer. However, we might consider an alternative like as suggested by @mattwthompson here. This will be generic for a
foyer/gmsoforcefield for that matter.Describe the solution you'd like Something like the following API endpoint for the current version of the
Forcefieldclass.Describe alternatives you've considered N/A