Re: About "alchDecouple" in FEP

From: Jérôme Hénin (
Date: Sat Oct 22 2011 - 11:51:27 CDT


If you use PBC and PME electrostatics, the ion interacts with its
periodic images. In FEP, this counts as a self-interaction within the
mutated group.


On 22 October 2011 17:47, <> wrote:
> Hi,
> I charging one sodium ion like chapter2 in a 70 angstrom water box. In this case, because there is only ion in the box to perturb thus there is no subset atom, therefore, the value of "alchDecouple" should not be different, is it right? But when I try both "on" and "off", I found a different about 6~7 kcal/mol between these two value. So can anyone point out my fault?
> Thank you very much.
> The best wishes.
> Wenhao

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