Dear Mr. Kühne<div><br></div><div>Thank your for your kind comments.</div><div>In the second picture, the energy curve of BOMD will be different if the parameters for BOSE thermostat or for CSVR thermostat are changes.</div><div>So if that happens, which energy curve of BOMD should be used to compare with that of SGCP ?</div><div>And when scanning different values for NOISY_GAMMA, what is the standard for best one ? Or how to compare with the corresponding BOMD results by surface of potential energy when BOMD results are also uncertain ?</div><div><br></div><div>Best Regards,</div><div>Moon</div><div><br></div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年1月7日星期六 UTC+9 19:32:46<tkuehne> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Moon, <div><br></div><div>in the 2nd image, the same trajectory is retraced. I.e. the trajectory is 1st recorded using SGCP and then retraced and the </div><div>energy fully minimized. Also, be aware that this is the potential energy only and not the total energy. </div><div>Wrt. how to adjust the parameters, one way is to scan different values for NOISY_GAMMA (= gamma_D of the paper) and </div><div>then to overlay with a small conventional Langevin GAMMA to correct for remaining accuracies of the former. </div><div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 07.01.2023 um 10:35 schrieb Moon Moon <<a href data-email-masked rel="nofollow">yue...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Dear CP2K community,<div>I am doing AIMD using second-generation Car-Parrinello MD.</div><div>But I am confusing with the value of GAMMA and NOISY_GAMMA.</div><div>Reading related papers, they all said like the following:</div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div><br><span><微信截图_20230107182222.png></span></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div>So, I guess these two parameters should be revised in preliminary run until the system temperature oscillates slightly around the target temperature, is it right ?</div><div><br></div><div>And I am also confused with the figure 1 in the paper "<span style="font-weight:bold">Effificient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics</span>". Why is the energy curve of SGCP so similar with that of BOMD, rather than oscillating arbitrarily near a certain horizontal line ?</div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div><span><QQ?????20230 107183132.png></span><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div><br></div><div>Any comments will be appreciated, thank you.</div><div><br></div><div><br></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
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