<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:10pt">I am doing the energy minimization of a protein using the following keywords in em.mdp file-<br>cpp = /usr/bin/cpp<br>define = -DFLEX_SPC<br>constraints = none<br>integrator = steep<br>nsteps = 3000<br>;<br>; Energy minimizing stuff<br>;<br>emtol =
1000<br>emstep = 0.01<br><br>nstcomm = 1<br>ns_type = grid<br>rlist = 1<br>coulombtype = PME<br>rcoulomb = 1.0<br>rvdw = 1.0<br>Tcoupl = no<br>Pcoupl = no<br>gen_vel =
no<br><br>-----------------------------------------------------------------<br>I am getting the ouput as following---------<br>Steepest Descents converged to machine precision in 67 steps,<br>but did not reach the requested Fmax < 1000.<br>Potential Energy = -4.0967048e+06<br>Maximum force = 3.7720719e+04 on atom 5530<br>Norm of force = 1.7014005e+02<br>-----------------------------<br>Can anybody suggest what changes I can make<br> <br><!-- cg4.c50.mail.in.yahoo.com compressed Thu Dec 3 01:03:13 PST 2009 -->
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