Reference system propagator algorithms

R. Zhou and B. J. Berne. A new molecular dynamics method combining the reference system propagator algorithm with a fast multipole method for simulating proteins and other complex systems. J. Phys. Chem., 103 9444-9459, 1995. 

Molecular Dynamics in Systems with Multiple Time Scales Reference System Propagator 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. 

Zhou R and B J Berne 1995 A New Molecular Dynamics Method Combining the Reference System Propagator Algorithm with a Fast Multipole Method for Simulating Proteins and Other Complex Systems. Journal of Chemical Physics 103 9444-9459. 

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). 

The resulting integrator is named XI-RESPA (extended system Inside-REference System Propagator Algorithm). 

Method Combining the Reference System Propagator Algorithm with a Fast Multipole Method for Simulating Proteins and Other Complex Systems. 

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

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