Dear GMX users, when I generate the input file of MD simulation using grompp, I get this error: ERROR: The soft-core power is 0 and can only be 1 or 2. I don't know how to figure it out? Could somebody give me a hand? Thanks very much in advance! Here is the mdp file: cpp = /lib/cpp constraints = all-bonds integrator = md tinit = 0.0 dt = 0.002 nsteps = 25000 nstcomm = 1 nstxout = 10000 nstvout = 0 nstfout = 0 nstlog = 500 nstenergy = 250 nstxtcout = 1000 xtc_precision = 1000 xtc_grps = Protein nstlist = 5 energygrps = Protein SOL ns_type = grid rlist = 0.9 coulombtype = Reaction-Field epsilon_r = 78.0 rcoulomb = 1.4 rvdw = 1.4 Tcoupl = Berendsen tc-grps = Protein SOL ref_t = 300 300 tau_t = 0.1 0.1 Pcoupl = Berendsen tau_p = 1.0 compressibility = 4.6e-5 ref_p = 1.0 free_energy = yes init_lambda = 0.00 sc-alpha = 1.51
All the best, fancy
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