Dear All-
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...."
So when we talk about PME in calculations, calculating all interactions,
long range etc. ...doesn't this contradict? Also I want to know when we
choose this cutoff it affects the van der waals terms only, but the
electrostatics is treated by PME?
Could someone please clear some dust on my concepts about this..
Cheers,
Vineet
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Received on Tue Apr 19 2005 - 17:53:01 PDT
