Reference system propagator algorithm r-RESPA

Reversible Reference System Propagator Algorithms (r-RESPA) 299... [Pg.299]

Reversible Reference System Propagator Algorithms (r-RESPA) 307 Thus the propagator in Eq. (27) produces the following dynamics algorithm ... [Pg.307]

Since many systems of interest in chemistry have intrinsic multiple time scales it is important to use integrators that deal efficiently with the multiple time scale problem. Since our multiple time step algorithm, the so-called reversible Reference System Propagator Algorithm (r-RESPA) [17, 24, 18, 26] is time reversible and symplectic, they are very useful in combination with HMC for constant temperature simulations of large protein systems. [Pg.313]