[gmx-users] REMD with umbrella sampling in Gromacs 4.5.5

dejun_lin@urmc.rochester.edu Dejun_Lin at URMC.Rochester.edu
Wed Nov 21 18:03:28 CET 2012

Hi all,

I've read some earlier posts in the forum about replica exchange combined
with umbrella sampling but still not sure if the restrain potential defined
in the pull code will be included in the exchange criterion:

P(i<->j) = min (1, exp[ (beta_i-beta_j)*(U(Ri, Dj) + U(Rj,Di) - U(Ri,Di) -
U(Rj,Dj)) ] where i, j are 2 replica and beta, R, D are the respective
inverse temperature, Cartesian coordinates and parameters in the pull code
(force constant, equilibrium position etc.). 

Can anyone clarify that? 


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