About "alchDecouple" in FEP

From: wenhao_at_uchicago.edu
Date: Sat Oct 22 2011 - 10:47:14 CDT


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.

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