Estimating the speed-up of Adaptively Restrained Langevin Dynamics

27 Mar 2017 Trstanova Zofia Redon Stephane

We consider Adaptively Restrained Langevin dynamics, in which the kinetic energy function vanishes for small velocities. Properly parameterized, this dynamics makes it possible to reduce the computational complexity of updating inter-particle forces, and to accelerate the computation of ergodic averages of molecular simulations... (read more)

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