<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Moon, <div class=""><br class=""></div><div class="">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 class="">energy fully minimized. Also, be aware that this is the potential energy only and not the total energy. </div><div class="">Wrt. how to adjust the parameters, one way is to scan different values for NOISY_GAMMA (= gamma_D of the paper) and </div><div class="">then to overlay with a small conventional Langevin GAMMA to correct for remaining accuracies of the former. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 07.01.2023 um 10:35 schrieb Moon Moon <<a href="mailto:yuegrit@gmail.com" class="">yuegrit@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Dear CP2K community,<div class="">I am doing AIMD using second-generation Car-Parrinello MD.</div><div class="">But I am confusing with the value of GAMMA and NOISY_GAMMA.</div><div class="">Reading related papers, they all said like the following:</div><div class=""><br class=""><span id="cid:aa4cd0b2-a08d-4b0b-9c82-5cc000f52d13"><微信截图_20230107182222.png></span></div><div class="">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 class=""><br class=""></div><div class="">And I am also confused with the figure 1 in the paper "<span style="font-weight: bold;" class="">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 class=""><span id="cid:9cfd51df-d095-4398-9878-eec23a92724c"><QQ?????20230 107183132.png></span><br class=""></div><div class=""><br class=""></div><div class="">Any comments will be appreciated, thank you.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:9cfd51df-d095-4398-9878-eec23a92724c"><QQ?????20230 107183132.png></span><span id="cid:aa4cd0b2-a08d-4b0b-9c82-5cc000f52d13"><微信截图_20230107182222.png></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class="">
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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:thomas.kuehne@upb.de" class="">thomas.kuehne@upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div></div>
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