Further Developments and Future Prospects

Implementations of the analytical method with integration algorithms and holonomic constraints other than those used by Edberg et ah are worth investigating. To deal with the numerical error of the integration algorithms, a constraint correction scheme - appropriate to the applied holonomic con- 

Implementations of the method of undetermined parameters with 0 are also worth investigating. The method of undetermined parameters then requires computation of [ P (t(j) p = 0, 1. (s ,ax undeter- 

To make MD simulations of large systems feasible, it will be necessary to augment constraint dynamics (which reduces the number of MD time steps required) with combined strategies for improving the efficiency of computing the constraint forces and the forces from the system potential energy (to reduce the CPU time of an MD time step). 

Harp and B. J. Berne,/. Ghent. Phys., 49,1249 (1968). Linear and Angular Momentum Autocorrelation Functions in Diatomic Liquids. 

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