<p style="font-weight: 400; font-style: normal;"><font size="4"><span style="font-family: Times New Roman;"><span>Dear all,</span></span></font></p><p style="font-weight: 400; font-style: normal;"><font size="4"><span style="font-family: Times New Roman;"><span><span>      </span><span><span><span> I' m <span><span>simulating <strong>the AIMD of<strong> </strong>the<strong> </strong>H+(H2O)3 cluster</strong>. <span><span><span><span>I have seen this work, </span><em><span>Schran et al., J. Chem. Theory Comput., 16, 88 (2020)</span></em><em><span>. </span></em></span></span></span>

</span><span>The article explicitly mentioned used parameter settings<span> </span><span>when simulating AIMD in the article</span></span><span></span></span><span></span></span><em><span></span></em></span><span></span></span><span></span></span><span>: <b>the<span> </span></b></span><b><span>cutoff of 500Ry</span><span><strong>,<span> </span></strong>TZV2P basis set<strong>,<span> </span></strong>the<span> </span></span><span>time step of<span> </span><strong>0</strong><strong>.</strong>25fs<strong>,<span> </span></strong>temperature of 300K<strong>,<span> </span></strong></span></b><span><b><span>Nose<strong>́</strong> chain thermostat</span></b><span>, etc. </span><span><span><span>We have used similar parameter settings and <strong>simulated 25ps,<span> </span>but the temperature fluctuation range is large and there is no trend of equilibrium<span> </span></strong>.</span></span></span></span><span><span></span><br></span></span></font></p><p style="font-weight: 400; font-style: normal;"><font size="4"><span style="font-family: Times New Roman;"><span> </span><span><span></span><span><span><span><span><span><span>       Could you give me some advice? I would appreciate your assistance in my problem.<br>      PS: the input and output files are attached.</span></span></span></span></span></span></span></span></font></p><p style="font-weight: 400; font-style: normal;"><span><span><span><span><span><span><span><span><img alt="temperature.png" data-iml="927470" width="540px" height="174px" src="cid:60f90d24-246b-458b-8b5e-e78771dc0725"><br></span></span></span></span></span></span></span></span></p><p style="font-weight: 400; font-style: normal;"><span><span><span><span><span><span><span><span>                               <font size="4"><span style="font-family: Times New Roman;">                                                                        

<span style="font-weight: 400; font-style: normal;">Yours sincerely,</span> <br></span></font></span></span></span></span></span></span></span></span></p><p style="font-weight: 400; font-style: normal;"><span><span><span><span><span><span><span><span><font size="4"><span style="font-family: Times New Roman;">                                                                                                                 LMX</span></font><br></span></span></span></span></span></span></span></span></p>

<p></p>

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