Hi I want to do energy minimization but follow subject is came up:
writing lowest energy coordinates. Back Off! I just backed up ooo.gro to ./#ooo.gro.5# Steepest Descents did not converge to Fmax < 2000 in 101 steps. Potential Energy = -3.2421097e+05 Maximum force = 1.4766100e+04 on atom 1441 Norm of force = 2.5146213e+02 my em.mdp file is: cpp = /usr/bin/cpp define = -DFLEX_SPC constraints = none integrator = cg nsteps = 100 ; ; Energy minimizing stuff ; emtol = 2000 emstep = 0.01 nstcomm = 1 ns_type = grid rlist = 1 rcoulomb = 1.0 rvdw = 1.0 Tcoupl = no Pcoupl = no gen_vel = no I changed nsteps to 1000, 2000 and 10000. also I changed emtol to 500 but same error came up again. please guide me
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