- Replace
ONE_4PI_EPS0
with import fromsimtk.openmm.constants
once OpenMM internal constants are available there
- Allow alchemical protocols to be specified by YAML files (for YANK)
- Eliminate default alchemical protocols in code and replace them with a library of YAML files for different kinds of protocols
- Add tests for alchemically softening loops (for loop model refinement) and proteins (for model refinement) using no-cutoff methods
- Add thorough tests for overlap with original (unmodified) states
- Test to make sure energies are never NaN
- Can we get around the neglect of reciprocal-space components of electrostatics?
- Make support for implicit solvent models generic by rewriting force terms in a general way
- Finish support for AMOEBA
- Add support for Wolf-like electrostatics?