SimTK: OpenMM: [#1789] Add provenance tags to XML forcefield/parameter files

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Date:
2013-01-23 22:35

Priority:
3

State:
Open

Submitted by:
John Chodera (jchodera)

Assigned to:
Peter Eastman (peastman)

Summary:
Add provenance tags to XML forcefield/parameter files

Detailed description
Since the XML forcefield/parameter files must be constructed from other files, it is helpful to know from which original set of forcefield parameters and files they were generated. Adding some tags to the XML files that give the forcefield name(s), original parameter file provenance (e.g. filename and source software version), and date of conversion would help greatly, especially since there are now several versions of some XML parameter files floating around. If added as XML tags, this shouldn't break processing of the XML files.
Since the XML forcefield/parameter files must be constructed from other files, it is helpful to know from which original set of forcefield parameters and files they were generated. Adding some tags to the XML files that give the forcefield name(s), original parameter file provenance (e.g. filename and source software version), and date of conversion would help greatly, especially since there are now several versions of some XML parameter files floating around. If added as XML tags, this shouldn't break processing of the XML files.

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