[gmx-developers] Re: The development of a new implementation

ramon at juguete.quim.ucm.es ramon at juguete.quim.ucm.es
Wed Oct 12 22:26:48 CEST 2005

You said that the code that you implemented is not completely
reversible. I think that that it would be worth to look in the
bibliography for a truly reversible method.

Could you place your code in a CVS branch?

On the other hand, how do you handle constraints? Adjusting
velocities so that they do not modify constraints is not difficult,
and does not require iteration. But it leads to drifts. One must
constraint positions, and doing so would require either dropping
reversibility or iterating. Perhaps there is a method in the bibligraphy
to apply constraints in a reversible way.


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