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