Molecular dynamics Berendsen algorithm

Berendsen. H.J.C., Van Gunsteren, W.F. Practical algorithms for dynamic simulations, in Molecular Dynamics Simulations of Statistical Mechanical Systems, G. Ciccotti, ed., Soc. Italiana di Fisica, Bologna (1987) 43-65. 

An algorithm for performing a constant-pressure molecular dynamics simulation that resolves some unphysical observations in the extended system (Andersen s) method and Berendsen s methods was developed by Feller et al. [29]. This approach replaces the deterministic equations of motion with the piston degree of freedom added to the Langevin equations of motion. This eliminates the unphysical fluctuation of the volume associated with the piston mass. In addition, Klein and coworkers [30] present an advanced constant-pressure method to overcome an unphysical dependence of the choice of lattice in generated trajectories. 

H. J. C. Berendsen and W. F. van Gunsteren, in Molecular Dynamics Simulation of Statistical-Mechanical Systems, (Proceedings of the International School of Physics, Enrico Fermi Course XCVII), G. Cicotti and W. G. Hoover, Eds., North-Holland, Amsterdam, 1986, pp. 43-65. Practical Algorithms for Dynamic Simulations. 

Berendsen H C and W F van Gunsteren 1986. Practical Algorithms for Dynamic Simulations. Molecular Dynamics Simulation of Statishcal Mecharacal Systems. Proceedings of the Enrico Fermi Summer School Varenna Soc Italian di Fiscia Bologna, pp 43-65... 

Gunsteren W F and H J C Berendsen 1982. Algorithms for Brownian Dynamics. Molecular Physics 45 637-547. 

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