[gmx-developers] Coulomb decoupling?

David Mobley dmobley at gmail.com
Tue Apr 30 18:02:19 CEST 2013


In GROMACS 4.6 and later, there's now a new feature available to allow
decoupling of solute molecules in free energy calculations. I wanted to
inquire as to how Coulomb decoupling works, as I'm not clear.

Specifically, imagine I'm running a calculation of the hydration free
energy of a small molecule in water, and I decouple it (LJ and Coulomb)
from its surroundings. What is the final reference state for the small
molecule? Is it the small molecule interacting with periodic copies of
itself in the gas phase (bad)? Or is it not interacting with periodic
copies of itself either? If the latter, how is this achieved?

Since I'm not familiar with the Coulomb decoupling aspect and it is
conceptually more complicated than LJ decoupling, I want to make sure I
understand how it's supposed to be working.


David Mobley
dmobley at gmail.com
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