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Backend option in Compound.save()
Describe the behavior you would like added to mBuild All the user the option to specify the backend for saving files.
Describe the solution you'd like
Add a backend
option to Compound.save
in analogy to the mbuild.load
function.
I think the save function tries to use various backends based on file extension right?
@umesh-timalsina That should be the case now. I think the backend
keyword may be helpful for selecting between parmed writer vs mdtraj writer?
Do we have a from_traj
conversion? If so, you could just directly load into mdtraj and then convert to mBuild. But this is an easy addition to the loader as well.