<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><div>Hi,</div><div> I sent this email few weeks back and thought sending it again in case someone can give some opinion.</div><div>I have a technical question regarding feasibility of combining <span class="yshortcuts" id="lw_1325611607_0">replica exchange</span> with umbrella sampling or any other pulling simulations in gromacs.</div><div>Since the umbrella sampling or any other pulling simulations are non-equilibrium simulation due to presence of external bias, I wonder whether the detailed balance in replica exchange simulation will be maintained .</div><div>I ask this because replica exchange uses Monte Carlo metropolis algorithm to swap configurations and so I wanted to know what is the energy-difference ( New energy - old energy) in metropolis algorithm gromacs will use : Is it
the energy difference after taking into account the biasing potential or is is only the internal potential energy-difference ( i.e not including biasing potential ) ?</div><div><br></div><div>Any response from the users or developer will be highly appreciated.</div><div><br></div><div>Thanks</div><div><br></div></div></div></body></html>