<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Stacey, <div class=""><br class=""></div><div class="">your MD section is correct, and yes if the scaling factor is 1 then indeed </div><div class="">a NVE simulation is conducted. The dissipation you observe is most likely </div><div class="">due to the fact that kinetic energy is converted into potential energy, which </div><div class="">is expected when you start from a non-equilibrated and/or energetically low </div><div class="">initial configuration. Let me also comment that the scaling is conducted on </div><div class="">the atomic velocities and not on the temperature and that 0.99 is generally </div><div class="">a rather low leading to a rapid quench, not annealing. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">Am 16.02.2020 um 13:07 schrieb MD Simulation <<a href="mailto:mdsimula...@gmail.com" class="">mdsimula...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello,<div class=""><br class=""></div><div class="">I would like to run simulated annealing to attempt an optimization but I'm not certain if this is the correct way to setup the run. My temperature starts high but quickly dissipates, even if I set the ANNEALING scaling factor to 1.0:</div><div class=""><br class=""></div><div class=""><span style="white-space:pre" class=""> </span>&MD</div><div class=""><span style="white-space:pre" class=""> </span>ENSEMBLE NVE</div><div class=""><span style="white-space:pre" class=""> </span>TIMESTEP [fs] 1.0</div><div class=""><span style="white-space:pre" class=""> </span>STEPS 1000</div><div class=""><span style="white-space:pre" class=""> </span>TEMPERATURE [K] 773.15</div><div class=""><span style="white-space:pre" class=""> </span>ANNEALING 0.990</div><div class=""><span style="white-space: pre;" class=""> </span>&END MD</div><div class=""><br class=""></div><div class="">Any help would be appreciated.</div><div class=""><br class=""></div><div class="">Thanks,</div><div class="">Stacey </div></div><div class=""><br class="webkit-block-placeholder"></div>
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