protons
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Renaming of <Protons/> ffxml block for consistency.
https://github.com/choderalab/protons/blob/master/examples/Ligand%20example/imidazole.xml#L24
@jchodera notes: For example, we have <Residue> denote a residue, <Atom> denotes an atom. The <Protons> tag doesn't denote a proton, but a block of information defining parameters for different titration states.
The suggestion is to rename <TitrationStates/>. Potentially could come up with a term that encompasses tautomers as well, since @wiederm is using the code for that purpose.
Todo:
- [ ] Modify the setup code that generates the files
- [ ] Modify the code that reads the blocks
- [ ] Update any example files (can probably just use
sed).