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? Thanks, Dejun -- View this message in context: http://gromacs.5086.n6.nabble.com/REMD-with-umbrella-sampling-in-Gromacs-4-5-5-tp5003172.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
