Archive from user: Daniel Kozuch When using simulated tempering with metropolis transition the log output for the lambda weights is only 0, inf, or -nan (see log output example below). The mdp settings are shown below the log output. I can attach a .gro and .top file if need be, but I think this is not system dependent. I think there is also an error in the documentation, “lmc-mc-move” should be “lmc-move”. Log output: —————————————————————— MC-lambda information N Tem(K) Count G (in kT) dG(in kT) 1 300.000 0 0.00000 0.00000 2 301.000 0 0.00000 0.00000 3 302.000 3 0.00000 inf 4 303.000 6 inf -nan 5 304.000 6 inf -nan << 6 305.000 4 inf -nan 7 306.000 1 -nan -nan 8 307.000 0 -nan -nan 9 308.000 0 -nan -nan 10 309.000 0 -nan -nan 11 310.000 0 -nan 0.00000 ------------------------------------------------------------------------ MDP Settings: —————————————————————————— integrator = md-vv dt = 0.002 nstcomm = 100 nstlog = 500 nstcalcenergy = 100 nstenergy = 500 nstxtcout = 500 nstvout = 0 xtc-precision = 1000 cutoff-scheme = Verlet nstlist = 10 ns-type = Grid pbc = xyz periodic-molecules = no rlist = 1 coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb = 1 vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet rvdw = 1 DispCorr = EnerPres optimize-fft = yes tcoupl = v-rescale nsttcouple = –1 nh-chain-length = 10 tc-grps = Protein Non-Protein tau-t = 0.2 0.2 ref-t = 300 300 pcoupl = Berendsen pcoupltype = Isotropic nstpcouple = –1 tau-p = 2 compressibility = 0.000045 ref-p = 1 1 1 0 0 0 gen-vel = yes gen-temp = 300 gen-seed = –1 constraints = h-bonds constraint-algorithm = LINCS continuation = no ; EXPANDED ENSEMBLE simulated-tempering = yes nstexpanded = 100 sim-temp-low = 300 sim-temp-high = 310 simulated-tempering-scaling = linear lmc-stats = metropolis-transition lmc-move = metropolis temperature-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 init-lambda-state = 3 lmc-weights-equil = no nstdhdl = 100 *(from redmine: issue id 3304, created on 2020-01-16 by gmxdefault)* * Uploads: * [sim_anneal_for_redmine.tar.gz](/uploads/6c8f2cfa7558288471e34202315a7614/sim_anneal_for_redmine.tar.gz)