Hi,
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.
Thanks
Sanku
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