Reversible reference system algorithms

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

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

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. 

Based on the previous factorization a very efficient algorithm can be developed, through the use of different time steps for integrating the different parts of the Liouville operator. This is the so-called reversible REference System Propagator Algorithm (rRESPA). 

PC-SAFT Perturbed-chain statistical associating fluid theory rRESPA Reversible reference systems propagator algorithm SAET Statistical associating fluid theory... 

The above MC moves allow the formation of micellar structures from stable monomers. In the case of simpler reversible aggregating systems like linear living or equilibrium polymers one may integrate scission-fusion moves directly into the algorithm. We cannot discuss the different algorithms at this point and refer the reader to the literature (e.g.. Ref. 21 is a good starting point). 

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