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[ENHANCEMENT] Save per-atom electric charge in the trajectory

Open MBartkowiakSTFC opened this issue 1 year ago • 0 comments

Is your feature request related to a problem? Please describe. At the moment we support two trajectory formats: H5MD and MDF. The former stores charge information, and the latter does not.

Describe the solution you'd like MDANSE should:

  1. Use the charge values specified by the user, if needed and specified.
  2. Use charges stored in the trajectory, if available and not specified by the user.
  3. Add charge information to a trajectory using TrajectoryEditor.

Describe alternatives you've considered N/A

Additional context Now that the TrajectoryEditor is available, setting the charges becomes more feasible.

MBartkowiakSTFC avatar Jul 26 '24 13:07 MBartkowiakSTFC