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Description
This PR provides two improvements and one bug fix.
The first improvement is the addition of a
coordinates_interval
tag to the outputs_config.reporting config, so that the user can specify the output coordinate interval in the xml input file.The second improvement was allowing the use of the mdtraj HDF5Reporter as a coordinate output file type. This file type is more space efficient than the PDB format, while still containing the topology. See https://mdtraj.org/1.9.4/api/generated/mdtraj.reporters.HDF5Reporter.html#:~:text=HDF5Reporter%20stores%20a%20molecular%20dynamics,be%20stored%20in%20the%20file..
The last change modifies the loading of PDB position using
openmm_app.PDBxFile()
install ofopenmm_app.PDBFile()
which allows for more reproducible system handling of large systems with more than 99999 atoms.