Describe the behavior you would like added to mBuild
It would be helpful if the "Molecule ID" could be unitized in lammps data files after building with mbuild. As of now, unless the residues keyword is used, all molecule IDs are 1.
Describe the solution you'd like
1) Either allow keyword arguments to be passed to Compound.to_parmed() or make infer_residues=True the default.
2) Allow infer_residues to trigger a search for Compounds without box definitions, which is likely a complete compound.
Describe alternatives you've considered
Find an alternative simulation box building package.
Additional context
Add any other context or screenshots about the feature request here.
Describe the behavior you would like added to mBuild It would be helpful if the "Molecule ID" could be unitized in lammps data files after building with mbuild. As of now, unless the residues keyword is used, all molecule IDs are 1.
Describe the solution you'd like 1) Either allow keyword arguments to be passed to
Compound.to_parmed()or makeinfer_residues=Truethe default. 2) Allowinfer_residuesto trigger a search forCompoundswithout box definitions, which is likely a complete compound.Describe alternatives you've considered Find an alternative simulation box building package.
Additional context Add any other context or screenshots about the feature request here.