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# TODO list for alchemical tools | ||
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## `alchemy.py` | ||
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### Code cleanup | ||
* Replace `ONE_4PI_EPS0` with import from `simtk.openmm.constants` once OpenMM internal constants are available there | ||
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### 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 | ||
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### 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 | ||
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### Forcefield support | ||
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#### PME | ||
* Can we get around the neglect of reciprocal-space components of electrostatics? | ||
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#### Implicit solvent models | ||
* Make support for implicit solvent models generic by rewriting force terms in a general way | ||
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#### AMOEBA | ||
* Finish support for AMOEBA | ||
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#### Other electrstatics models | ||
* Add support for Wolf-like electrostatics? |