Ciccotti

Alavi A 1996 Path integrals and ab initio molecular dynamics Monte Carlo and Molecular Dynamics of Condensed Matter Systems ed K Binder and G Ciccotti (Bologna SIF)... 

Ryckaert J-P, Ciccotti G and Berendsen H J C 1977 Numerical integration of the Cartesian equations of motion of a system with constraints molecular dynamics of n-alkanes J. Comput. Phys. 23 327-41... 

Ciccotti G, Ferrario M and Ryckaert J-P 1982 Molecular dynamics of rigid systems in cartesian coordinates. A general formulation Mol. Phys. 47 1253-64... 

Ciccotti G and Ryckaert J P 1986 Molecular dynamics simulation of rigid molecules Comput. Phys. Rep. 4 345-92... 

Frenkel D 1986 Free-energy computation and first-order phase transitions Moiecuiar Dynamics Simuiation of Statisticai Mechanicai Systems ed G Ciccotti and W G Hoover (Amsterdam North-Holland) pp 151-88... 

Carter E A, Ciccotti G, Hynes J T and Kapral R 1989 Constrained reaction coordinate dynamics for the simulation of rare events Chem. Phys. Lett. 156 472-7... 

Ciccotti G and Ferrario M 1998 Constrained and nonequilibrium molecular dynamics Classical and Quantum Dynamics In Condensed Phase Simulations ed B J Berne, G Ciccotti and D F Coker (Singapore World Scientific) pp 157-77... 

Berne B J, Ciccotti G and Coker D F (ed) 1998 Classical and Quantum Dynamics In Condensed Phase S/mu/af/ons (Singapore World Scientific)... 

Heermann D W 1996 Parallelization of computational physics problems/Monfe Carlo and Moleoular Dynamlos of Condensed Matter Systems vol 49, ed K Binder and G CIccottI (Bologna Italian Physical Society) pp 887-906... 

Prenkel, D. Pree energy computation and first order phase transitions. In Molecular Dynamic Simulation of Statistical Mechanical Systems, Enrico Fermi Summer School, Varenna 1985, G. Ciccotti and W. Hoover, eds. North Holland, Amsterdam (1986) 43-65. 

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. 

The most commonly used method for applying constraints, particularly in molecula dynamics, is the SHAKE procedure of Ryckaert, Ciccotti and Berendsen [Ryckaert et a 1977]. In constraint dynamics the equations of motion are solved while simultaneous satisfying the imposed constraints. Constrained systems have been much studied in classics mechanics we shall illustrate the general principles using a simple system comprising a bo sliding down a frictionless slope in two dimensions (Figure 7.8). The box is constrained t remain on the slope and so the box s x and y coordinates must always satisfy the equatio of the slope (which we shall write as y = + c). If the slope were not present then the bo... 

WW Wood, LR Parker. In G Ciccotti, D Lrenkel, IR McDonald, eds. Simulations of Liquids and Solids. Amsterdam North-Holland, 1987. 

E Carter, G Ciccotti, I Hynes, R Kapral. Chem Phys Lett 156 472-477, 1989. 

For recent reviews on molecular dynamics simulations of amphiphilic systems, see D. J. Tobias, K. Tu, M. L. Klein. In K. Binder, G. Ciccotti, eds. Monte Carlo and Molecular Dynamics of Condensed Matter Systems. Bologna SIF, 1996, pp. 327-344. S. Bandyapadhyay, M. Tarek, M. L. Klein. Curr Opin Coll Interf Sci 3-.242-146, 1998. 

Simulation of Liquids and Solids, G. Ciccotti, D. Frenkel, and I. R. McDonald (Eds.), North-Holland Physics Publishing, Amsterdam, 1987. 

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