<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Hi Ben,<div><br class="webkit-block-placeholder"></div><div>check better.. the 3rd column contains always the kinetic energy of the full system (QM+MM).. </div><div>we don't do any difference at that level.. we don't even distinguish if an atom is MM or QM at that level..</div><div><br class="webkit-block-placeholder"></div><div>ciao,</div><div>Teo</div><div><br></div><div><div><div>On 5 Feb 2008, at 23:18, Ben Levine wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">I've found that the kinetic energy column of the .ener file only</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">contains the MM portion of the kinetic energy.<span class="Apple-converted-space"> </span>In addition the total</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">energy is the sum of this energy and the potential energy, but does</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">not include the QM kinetic energy.<span class="Apple-converted-space"> </span>Finally, I've noticed that the</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">total energy is not conserved even when I add the QM energy in by</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">hand.<span class="Apple-converted-space"> </span>This suggests that I am missing another component of the</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">energy, or that this job is not conserving energy.<span class="Apple-converted-space"> </span>Thanks for your</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">help!</font></p> </blockquote></div><br></div></body></html>