Hello, I am interested in using simulated tempering in GROMACS (2019.5) under the expanded ensemble options. Is there a way to monitor the ensemble weights as the simulation progresses? I think in theory they are supposed to be printed out in the log file, but it is only printing 0, -nan, and inf:
MC-lambda information N Temp.(K) Count G(in kT) dG(in kT) ... 36 359.105 118 -nan -nan << 37 366.880 96 -nan -nan 38 374.852 107 -nan -nan 39 383.026 129 -nan -nan 40 391.407 166 -nan -nan 41 400.000 199 -nan 0.00000 Here are my relevant mdp settings: simulated-tempering = yes nstexpanded = 500 simulated-tempering-scaling = exponential lmc-stats = metropolis-transition lmc-move = metropolis Any suggestions? Best, Dan Kozuch -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.