gmso
gmso copied to clipboard
Bond/Angle/Dihedral measure functions
Subclasses of Connection
should have a function measure()
that measures that bond/angle/dihedral. This will be good for sanity-checking your simulation.
Things to consider:
- How we want to implement (define C functions like mdtraj vs just use scipy)
- Considering minimum image convention (which means the
Connection
instance will need to know something about thetopology.box
I think this would be a nice feature but (imo) is tangential to the core objectives and may require a good bit of work to implement in more than a primitive manner.