MultiMDCellService modifies MolecularDynamicsConfiguration

[Thinkpiet]

In coupling/services/MultiMDCellService.h simplemd::configurations::MolecularDynamicsConfiguration mdConfiguration is passed as a non-const reference, and lines 128-132 in the constructor modify the initFromCheckpoint setting. While modifying this setting is intended behavior, it it unexpected that the simpleMDConfig object outside MultiMDCellService changes. mdConfiguration should be const, and the checkpoint settings should be somewhere in InstanceHandling or so, not in the config object

[Thinkpiet]

I just realized the checkpoint settings have to be in the configuration object, since we pass that from MaMiCo to the MD simulation... However, there should be two separate MD configurations. One 'high-level' / external mdConfig e.g. for CouetteScenario and a separate one that is used internally by InstanceHandling