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The more squared-off shape is probably because repairs are easier. And since the aerodynamics of the leading locomotive on a 100+ car train is probably only a tiny portion of the overall drag.
For short trains, such as Metrolink commuter trains, the nose of the locomotives are now made rounded, and there are body skirts and smooth exteriors on the cars. I just wish they'd use Green Goats on them, since they tend to accelerate/decelerate every three miles, and bleeding off the momentum in the brakes and dynamics.
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