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Langevin DynamicsTable of contents
Velocity Langevin dynamics (or stochastic dynamics) adds a friction and a noise term to Newton's equations of motion. Langevin dynamics simulations are invoked by setting the
WarningNote that Langevin dynamics is not a magic option that allows the solvent to be replaced by a vacuum. Since it adds friction and noise it only influences the dynamics, not distributions. A high friction value may mimic the friction of water, however it does nothing to the potentials. Using Langevin dynamics without water is just a vacuum simulation. |