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Bond/Angle/Dihedral measure functions

Open ahy3nz opened this issue 5 years ago • 1 comments

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 the topology.box

ahy3nz avatar Mar 18 '19 23:03 ahy3nz

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.

mattwthompson avatar Mar 19 '19 00:03 mattwthompson