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

Thank you very much,

                   Gianluca Interlandi

Gianluca Interlandi, PhD gianluca_at_u.washington.edu

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

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