> This is what PME is all about. Stuff outside the cut is computed in the PME
> algorithms in the reciprocal space calcs - with all the attendant expense of
> fft's over the entire atom population. So it is not that you don't calc the
> interactions past the cut - you just calculate them with a different
> algorithm.
Since PME is only for electrostatic interactions, vdw potential
indeed is not conserved at the cutoff, but it is presumably
negligible at typical cutoff distances of 8-10 A.
Bill
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Received on Wed May 12 2010 - 10:30:02 PDT
