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mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Backend option in Compound.save() #789

Open rsdefever opened 4 years ago

rsdefever commented 4 years ago

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.

umesh-timalsina commented 4 years ago

I think the save function tries to use various backends based on file extension right?

daico007 commented 4 years ago

@umesh-timalsina That should be the case now. I think the backend keyword may be helpful for selecting between parmed writer vs mdtraj writer?

CalCraven commented 2 years ago

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.