[gmx-developers] more on electrostatic decoupling

[David Mobley]

Berk,
>
>
>
> I can implement the three new pair interaction types.


If you let me know when you've done this, and where to find it in the code,
I'd love to test it out. I have some binding free energy systems where I've
got fairly good overall answers (reasonably small error) where if this is
working properly, I should be able to get the same overall binding free
energy with the new features, but the energies of the components should be
different (smaller magnitude, hopefully). I'm hoping that this will actually
reduce the error for the charge component of the calculation significantly.
(We're already doing the vdW component of the calculating using decoupling).

Thanks,
David



Berk.
>
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