Fix random velocity generation - #56

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TODO: heuristic? dynamically adapt?

TODO: DaskTrajectoryFunctionWrapper?!

TODO: make it possible to select a subset of atoms to write out

TODO: address the note below?

TODO: how much should we read to calculate the hash?

TODO: use SLURM also for grompp?! (would it make stuff faster?)

TODO /FIXME: we dont specify the names for e.g. pull outputfiles,

TODO /NOTE: currently we do not pass '-time', i.e. we just use the

TODO: we hardcode that the 0step MD runs can not be longer than 15 min

TODO: store a hash/the file contents for gro, top, ndx to check against

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