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TODO.md

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TODO list for alchemical tools

alchemy.py

Code cleanup

  • Replace ONE_4PI_EPS0 with import from simtk.openmm.constants once OpenMM internal constants are available there

Alchemical protocol specification

  • 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

Tests

  • 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

Forcefield support

PME

  • Can we get around the neglect of reciprocal-space components of electrostatics?

Implicit solvent models

  • Make support for implicit solvent models generic by rewriting force terms in a general way

AMOEBA

  • Finish support for AMOEBA

Other electrstatics models

  • Add support for Wolf-like electrostatics?