<font size="4">dear Mark<br><br></font><font size="4">thanks for your attention. is this mdp file true for energy minimization (100 steps by steepest descent and 100 steps by<i> conjugate gradient</i>)?<br></font><br>define = -DFLEX_SPC<br>
constraints = none<br><b>integrator = steep<br>nsteps = 100<br>integrator = cg<br>nsteps = 100</b><br>emtol = 2000<br>emstep = 0.01<br>
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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