On Fri, Jun 15, 2012, Ross Walker wrote:
> > Here is the notes for this explanation I got:
> >
> > *"Changing the cutoffs changes the forces between molecules, which are
> > used to compute the pressure terms....."*
>
> Yeap... total BS, unless you are using some ancient cutoff approach from the
> early 90's instead of PME which nobody in their right mind would do. The VDW
> interactions could have a small affect at the cutoff but this is effectively
> zero by the time you have reached 10 angstroms. In our experience using PME
> and a cutoff of 8 you see no measurable difference moving to 10 or 12
> angstroms other than vastly increased computation time.
It is not uncommon to see reports of long-range LJ interactions having
effects on lipid surface tensions. See, e.g., Klauda et al, JPCB,
114:7830, 2010, especially section 5.2 and references therein. They
report surface tension differences at cutoffs beyond 12 Ang. (not just
beyond 8 Ang.)
....dac
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Received on Sat Jun 16 2012 - 09:30:02 PDT
