Electrostatics cutoff with PME

From: Gianluca Interlandi (gianluca_at_u.washington.edu)
Date: Tue Apr 15 2008 - 13:01:48 CDT

Dear all,

I have a question concerning the electrostatics cutoff parameters when
using PME. It is common to use a cutoff of 10 A (real space calculation)
and a pairlistdist cutoff of 12 A when using PME. However, when PME is not
used the default paramenters are 12 A for the Coulomb interaction (SHIFT)
and 14 A (or 13.5 A) for the pairlistdist cutoff.

Although it is common to use a cutoff of 10 A in conjunction with PME I'm
still curious to know whether there might be any artifacts. Would it be
more accurate to use a cutoff of 12 A? Or is the gain in accuracy almost
negligible? Are there any comparative studies using different cutoffs and
PME?

Thank you very much,

                   Gianluca Interlandi

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Gianluca Interlandi, PhD gianluca_at_u.washington.edu
                     http://biocroma.unizh.ch/gianluca/

Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
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