<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span id="result_box" class="" lang="en"><span class="hps">Hello</span><br><br> <span class="hps">I have a few</span> <span class="hps">questions about</span> <span class="hps">molecular</span> <span class="hps">dynamics</span> <span class="hps">simulations.</span><br><br> <span class="hps">1)</span> <span class="hps">For a molecule</span> <span class="hps">Newton's</span> <span class="hps">equation of motion</span> <span class="hps">is solved</span><span>.</span> <span class="hps">Do I get here one resulting force for the hole molecule or do I get a lot of forces, one for each atom?</span><span class="hps"></span><span class="hps"></span><br><br> <span class="hps">2)</span> <span class="hps">The force is</span> <span class="hps">calculated from</span> <span class="hps">the potential.</span> <span class="hps">This</span>
<span class="hps">consists of the sum</span> <span class="hps">of potentials</span> <span class="hps">linear</span> <span class="hps">vibration</span><span class="">,</span> <span class="hps">oscillation</span> <span class="hps">angle</span><span>,</span> <span class="hps">torsional</span> <span class="hps">and non</span><span>-binding parts</span> <span class="hps">as</span> <span class="hps">Coulomb and</span> <span class="hps">Lennard</span><span class="atn">-</span><span>Jones</span> <span class="hps">potential.</span><br><br> <span class="hps">How do you calculate</span> <span class="hps">the parameters for</span> <span class="hps">these potentials</span><span>?</span> I heard something about QM calculations but what do they how calculate?<br><br> <span class="hps">greetings</span></span></div><div><span id="result_box" class="" lang="en"><span class="hps">Lara<br></span></span></div></div></body></html>