Hi, all-
Thank you David and David for the detailed replies. I am wondering why
the LJ correction can not be done in a similar manner to PME and even a
the same time with minimal computational resources.
Chris.
It can, actually. The theory that was developed to deal with PME can
be used for any r^-k potential -- in fact, in the original paper
(Essman, J. Chem. Phys., 103, 1995, 8577--8592 -- I think) it's
derived for a general potential. However, implementing it, and tuning
the speed so it wasn't a big hit is a non-trivial task that it's not
100% clear is worth it. There are other workarounds, but they are
obviously difficult as well.
Best,
Michael Shirts
Department of Chemistry
Columbia University
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