[gmx-users] combining umbrella sampling with replica exchange
msanku65 at yahoo.com
Tue Jan 3 18:28:19 CET 2012
I sent this email few weeks back and thought sending it again in case someone can give some opinion.
I have a technical question regarding feasibility of combining replica exchange with umbrella sampling or any other pulling simulations in gromacs.
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 .
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 ) ?
Any response from the users or developer will be highly appreciated.
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