From: daniel aguayo (bioquimico_at_gmail.com)
Date: Mon May 04 2009 - 20:21:37 CDT
I'm planning to use a truncated octahedral periodic box, but
I can't resolve how to calculate the PME grid.
I think, please correct me if I'm wrong, that when the grid
is based on* perpendicular* a cellbasis vectors, the grid points are equally
spaced on all directions, but how
are calculated on this not common periodic box? How are
the grid points distributed along the space?
Any help will be great.
Daniel Aguayo V.
Center for Bioinfomatics and Molecular Simulations
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