MDANSE
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[ENHANCEMENT] Save per-atom electric charge in the trajectory
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:
- Use the charge values specified by the user, if needed and specified.
- Use charges stored in the trajectory, if available and not specified by the user.
- 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.