<div>dear chris</div>
<div> </div>
<div>I did EM :</div>
<div> </div>
<div>Steepest Descents did not converge to Fmax &lt; 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>
<div> </div>
<div>I am sure that  constraints=none during EM. </div>
<div> </div>
<div>how do I increase  the LINCS/SHAKE iterations to the appropriate number?<br></div>
<div> this is my em.mdp file</div>
<div> </div>
<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>
</div>