<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 Bikramjit Sharma, <div class=""><br class=""></div><div class="">be aware that in the canonical NVT ensemble </div><div class="">the total energy is NOT a conserved quantity. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">Am 14.09.2017 um 20:48 schrieb Bikramjit Sharma <<a href="mailto:bikram...@gmail.com" class="">bikram...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear CP2K users,<br class=""><br class="">I am running MD simulations of some isolated ion-water clusters using CP2K. I have first optimized the cluster in g09 and ensured it to be at least a local minima. However, during equilibration, the total energy continuously decreases while KE and PE shows well behaved fluctuations after a few initial steps. I have run the equilibration for 10 ps and I think that should suffice to converge the properties of the system. Even though the total energy keeps on decreasing. I am attaching my input file and the energy plots here. Any suggestion will be highly acknowledged. <br class=""><br class=""><br class="">Thanks in advance,<br class=""><br class=""><br class="">Sincerely<br class="">Bikramjit Sharma<br class=""></div><div class=""><br class="webkit-block-placeholder"></div>
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