[gmx-users] dispersion correction and heterogeneous systems

Michael Shirts mrshirts at gmail.com
Fri Feb 2 07:37:58 CET 2007

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.

Michael Shirts
Department of Chemistry
Columbia University

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