[gmx-users] Van der Waals: switch attractive term off

Mark Abraham mark.abraham at anu.edu.au
Mon Jul 3 23:12:19 CEST 2006

> Hi Mark:
> On Jul 3, 2006, at 2:52 PM, Mark Abraham wrote:

> It seems we got caught into semantics. I believe this discussion was
> started with "..switching off of the ATTRACTIVE TERM of the vdw.." and
> there will no more be the existence of "two regions" when either of the
> term is set to zero. Thus, when C6(i,j)=0, the attractive intercation
> between i & j will be zero without any confusion.

Yes that agrees with my memory, however I'm used to reading around what
people write in emails if they don't give the impression of having
constructed their question thoroughly. The question of whether omitting
the attractive term made for a reasonable physical model raised enough
doubts in my mind about the original poster's thoroughness that I thought
I'd flag this issue too!

> but they never affect each other; only their sum gets affected
> differently in different region.
> Again possibly the semantics!

Indeed - I was referring to the sum, but didn't make that explicit in my
original reply. Sorry.


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