<div dir="ltr"><div><div><div>Hi,<br><br></div>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.<br>
<br></div>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? <br>
<br></div>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.<br><br>Thanks!<br>David<br>
<br clear="all"><div><div><div><div><br>-- <br>David Mobley<br><a href="mailto:dmobley@gmail.com" target="_blank">dmobley@gmail.com</a><br>949-385-2436<br>
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