<div dir="ltr">Dear all,<div><br></div><div>I would like to gradually switching a system from Hamiltonian 1 to Hamiltonian 2 during a MD simulation.</div><div>I used the mixed force evaluation in cp2k as followed. </div><div>My question is if the value of k can depend on the current time step of MD simulation, </div><div>so I could achieve gradual switching instead of performing MD at a fixed value of k.</div><div><br></div><div>Thank you in advance. </div><div><br></div><div>Zhiyao</div><div><br></div><div><br></div><div>




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<p class="p1"><span class="s1">&FORCE_EVAL</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>METHOD MIXED</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>&MIXED</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">    </span>MIXING_TYPE GENMIX</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">    </span>NGROUPS<span class="Apple-converted-space">  </span>2</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">    </span>&GENERIC</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">      </span>MIXING_FUNCTION E1+k*E2</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">      </span>VARIABLES E1 E2</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">      </span>PARAMETERS k</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">      </span>VALUES 0.</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">    </span>&END</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>&END</span></p><p class="p1"><span class="s1">&END</span></p></div></div>