AMBER Archive (2005)

Subject: Re: AMBER: Non-Bonded Cutoff vs PME

From: David A. Case (case_at_scripps.edu)
Date: Tue Apr 19 2005 - 16:35:51 CDT

On Tue, Apr 19, 2005, Vineet Pande wrote:

> Can anyone please comment on the following statement (which i rewrite from
> SPASMS manual page xxxiii), and also which is a generally accepted truth (i
> hope)-
>
> "the non-bonded cutoff needs to be chosen carefully when employing PBCs. It
> is essential that the cutoff be small enough that a given particle can not
> interact with its another particle and second particle's virtual image
> simultaneously...."

Most people would consider this comment to be outdated now--it was written a
long time ago, before PME and similar options were widely used. Even at the
time it was written, the phrase "it is _essential_ that..." was most likely
based on intuition, and not on any concrete evidence.

....dac

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