Selecting a Forcefield

This discussion is limited to the mechanics of presenting forcefields to the user so that they can select one. It is not a discussion of which forcefield to choose, the scientific merits of different forcefields, etc. That is a vastly large and more complicated topic which we can’t answer well at all. So let’s stick to what we can!

As noted in the plugin_anatomy section, the forcefield handlers or interfaces to simulation codes can use the entry points in the org.molssi.seamm.forcefields namespace to locate the implemented forcefeilds. They can interrogate each for it metadata using the description method. With this information the handlers can filter the list for appropriate forcefields and, if desired, present a list to the user along with more in-depth descriptions to help the user choose the forcefield they wish.


This needs to be implemented in the forcefield step.