Systematic Timescale Bridging Algorithm

For simplicity and speed of calculations, the classical FENE bead-spring model introduced in Ref. [60] was used in these studies, although using an atomistic model does not pose any extra difHculty. 

2) Use a Monte Carlo scheme in order to generate an ensemble of (typically 

4) From the particle trajectories zjt(f), we evaluate the friction matrix M from Eq. (7.10). We make use of time-translational invariance to equivalently rewrite Eq. (7.10) as 

5) Updated values of the Lagrange multiplier X are calculated from the stationary GENERIC equation(7.23) by inverting the symmetric, positive semidefinite matrix M. 

6) The procedure is now repeated until consistent values x, M, X for given x are obtained. Alternatively, one may use an efficient reweighting scheme if x is changed only slightly and X is already close to the true value X X + bX. Then, the 

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Figure 7.8 Schematic illustration of systematic timescale bridging algorithm that consistently combines Monte Carlo and molecular dynamics simulations.

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