Optionally write GROMACS topologies as multiple .itp
files
#1119
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Description
Resolves #95
This is opt-in with a
monolithic=False
argument wired through various methods.Currently, this splits out monolithic topology files into
f"{prefix}_atomtypes.itp
containing non-bonded parameters[ atomtypes ]
and I don't see anything else in$CONDA_PREFIX/share/gromacs/top/*.ff/ffnonbonded.itp
that indicates other directives conventionally go heref"{prefix}_{molecule_name}.itp
file for each unique molecule type, containing each molecule type's atom types, charges, valence parameters, constraints, virtual sites, etc.Molecule.name
attributeI don't think this actually reduces the net file size on disk, barring sketchy force field re-use, but it does split it across several files which might make things more human-readable.
I doubt it's relevant to current OpenFE work but cc @hannahbaumann
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