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Add XML for 3 body potential

Open rsdefever opened this issue 4 years ago • 1 comments

Add a simple XML file for a mW water. This is to make sure GMSO can handle 3-body potentials internally. At this stage I don't imagine implementing a SW writer for LAMMPS.

rsdefever avatar Mar 02 '20 16:03 rsdefever

We discussed this briefly in person, but just to put some general ideas to paper -

  • Supporting new potentials is a task for both the XML schema and some internal class. If a Stillinger Weber potential can be implemented without making a new Potential subclass, cool. If it needs one, that will need to be written.

  • In this case I'm not sure if you want to start specific (SW) or more general (some more generic class for three-body interactions).

  • Ideally, the in-memory (class) and on-disk (XML) representation have major similarities since they are inter-dependent in most any relevant use case.

  • Writing engine interoperability is definitely not necessary to get a new feature merged, nor is it necessary to claim we can support it. But it's something that should be considered in design, i.e. ensuring that the XML and in-memory representations of a Stillinger Weber potential are not so specific to the implementation in LAMMPS that they would need to be heavily refactored to work in a different engine.

mattwthompson avatar Mar 07 '20 17:03 mattwthompson