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Can someone share the tutorial for steered molecular dynamics of the protein-protein complexes? How is the steered MD different from Umbrella sampling?
I am new to this forum. Apologies for my vague question
Both steered MD and umbrella sampling are used in this tutorial: Umbrella Sampling
Both use a biasing potential, but in steered MD, as the name implies, the force is used to impart some kind of net motion of some element of the system, steering it in a given direction. In umbrella sampling, the same kind of biasing potential (e.g. harmonic) is used to restrict the motion of some species within a given region of space, not to force net displacement.