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As we commented, the usage of internal coordinates implies some
matrix transformations between internal and Cartesian coordinates that become a computational bottleneck
in big systems.
Some work has been devoted to overcome this computational drawback through linear
scaling techniques [163,164,161,165].
However we must take into account that even in internal coordinates, the optimization of a big system
will require a large amount of steps to converge.
Moreover, in flat energy surfaces such as biopolymers, the improvement on the usage of internal coordinates
may be concealed under the long iterative process and the trade-off may not be favorable.
Xavier Prat Resina
2004-09-09