[gmx-developers] more on electrostatic decoupling

[David Mobley]

Berk,

I can't offhand think of any reason *I* would need this in the immediate
future (I think all of the cases I need are covered by your original four
types). On the other hand, it seems like a useful thing to have -- I'm all
for making things be as flexible as possible. It seems like someone might
want to do this if they wanted to, say, reduce the LJ or electrostatic
interactions between some components of the system only (performing a
"partial mutation" or something), and is probably flexible enough to cover
other cases one would want to do as well. I think if I were you I would
probably include it, just because it sounds useful. :)

David


On 1/17/06, hessb at mpip-mainz.mpg.de <hessb at mpip-mainz.mpg.de> wrote:
>
> Before I start adding the new types of pair interactions
> I should ask if we need to consider other types of pair
> interactions.
>
> Would it be useful to have a pair type where one
> can specify the LJ parameters and the charges?
>
> Berk.
>
>
>
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