Handle multi-molecule structures in openmm, with host-guest example. #194
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andrewtarzia
merged commit 27d25af
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JelfsMaterialsGroup:master
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Related Issues: #191
Requested Reviewers: @andrewtarzia
This PR handles the multi-component failure by iterating over rdkit fragments in all cases.
I have not handled changes in trajectories from testing because it is not clear if it is just a machine dependant issue. I added a warning to openmm doc string.
I have also removed trajectory output to save space.