PDC

[agilemolecule]

> The MT scheme requires therefore a simulation cell about twice as big
> as yous charge distribution, for you molecule in X about 40 Angstrom.
> The Wavelet solver requires less vacuum, but the molecule has to be
> centered, and during MD it might hit the boundary.

If the problem is in the size of the cell, it seems that there is no
decision.
WAVELET require a square box. I can set maximum of 16 A, the memory
not allows longer size. So the maximum that can be calculated are
molecule of  8-10 A length. This is not sufficient for my purposes. My
molecules 20-25 A.

Is it possible to go beyond the 16 A boxes?