Long time step molecular dynamics using targeted Langevin stabilization

We introduce the B-spline Mollified Impulse (MOLLY) and the Targeted MOLLY (TM) for molecular dynamics (MD). TM uses targeted Langevin coupling to stabilize B-spline MOLLY. Results show that with a proper choice of parameters, the radial distribution function can be correctly recovered and the self-diffusion co-efficient can be correctly estimated from MD simulations of flexible waters using TM with outer time step of 16 fs, and a six-fold speedup is obtained. The basis of comparison is leapfrog with time step of 1 fs The overhead associated with mollification is low. Extention to handle larger molecules is discussed.

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