<div>dear chris</div>
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<div>I did EM :</div>
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<div>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</div>
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<div>I am sure that constraints=none during EM. </div>
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<div>how do I increase the LINCS/SHAKE iterations to the appropriate number?<br></div>
<div> this is my em.mdp file</div>
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<div>cpp = /usr/bin/cpp<br>define = -DFLEX_SPC<br>constraints = none<br>integrator = steep<br>nsteps = 100<br>;<br>; Energy minimizing stuff<br>;<br>emtol = 2000<br>
emstep = 0.01</div>
<div>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<br>
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