<div>Hi Matthias,</div><div><br></div><div>Great! Thanks for the help.</div><div><br></div><div>Best,</div><div>Raghav Saxena<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 13 May 2022 at 11:52:22 UTC-4 Matthias Krack wrote:<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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="DE-CH">Hi Raghav<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Your guess is correct.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Best<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Raghav <<a href data-email-masked rel="nofollow">raghavs...@gmail.com</a>><br> <b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Date: </b>Friday, 13 May 2022 at 17:20<br> <b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:16971] Change hydrogen mass for molecular dynamics<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Hi Matthias,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thank you for the response. I assume the unit is "amu" as that is not highlighted in the manual.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best Regards,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Raghav Saxena<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Friday, 13 May 2022 at 00:34:52 UTC-4 Matthias Krack wrote:<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Dear Raghav</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">you can define the atomic mass for an atomic kind with the <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#MASS" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html%23MASS&source=gmail&ust=1652550237831000&usg=AOvVaw3gJfjFDsk-vjp7bEIsn0_B"> MASS</a> keyword in the &KIND section.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">HTH</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Raghav <<span><a href data-email-masked rel="nofollow">raghavs...@gmail.com</a></span>><br> <b>Reply to: </b>"<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Date: </b>Friday, 13 May 2022 at 04:33<br> <b>To: </b>"<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:16961] Change hydrogen mass for molecular dynamics</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:72.0pt"> Dear cp2k community, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Is it possible to change mass of hydrogen to that of deuterium or tritium for AIMD simulations? I want to use heavier hydrogen isotopes to leverage larger time step.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Best Regards,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Raghav Saxena<u></u><u></u></p> </div> </div> </div> <div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/911a0865-5393-4b98-9454-c1153267b911n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/911a0865-5393-4b98-9454-c1153267b911n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1652550237831000&usg=AOvVaw16itGeaHxMl5Zz_miP-jIp"> https://groups.google.com/d/msgid/cp2k/911a0865-5393-4b98-9454-c1153267b911n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </blockquote> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3148a3ec-c456-4de8-9b86-089b602e2fcdn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/3148a3ec-c456-4de8-9b86-089b602e2fcdn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1652550237831000&usg=AOvVaw2e_oRuZ0dPpHltYF2lWIdV"> https://groups.google.com/d/msgid/cp2k/3148a3ec-c456-4de8-9b86-089b602e2fcdn%40googlegroups.com</a>.<br> <br> <u></u><u></u></p> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3d56d64f-5973-4151-bce7-b9517f05343an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3d56d64f-5973-4151-bce7-b9517f05343an%40googlegroups.com</a>.<br />