David van der Spoel wrote:
Gale, Ella wrote:
Thanks for the advice, but my force-field has no charges and hence no
coulomb potential, so I want the atoms to interact with itself via the
Van der Waals functions. I'm using 3.2.1 at the moment and there is no
option to use any of the Ewald summation techniques. Is this something
that has been added in the most recent version?
Ewald variant are only for Coulomb so far. You can use a normal cutoff
or a shifted cutoff.
One or two of the early PME papers describe implementation details for
LJ PME, but I am not immediately aware of a modern MD code that
implements it. If you want it, shop around.
Mark
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