<div dir="ltr">Hi jgh,<div> </div><div>In a QMMM calculation, does the potential added to the QM part according to FORCE_EVAL / DFT / EXTERNAL_POTENTIAL will also be added to the MM region ? </div><div> </div><div>If I activate both part simultaneously, does it cause any programming problem or double counting in a QMMM calculation ? </div><div> 在 2019年11月18日星期一 UTC+8下午5:34:10，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi CP2K_INPUT / FORCE_EVAL / EXTERNAL_POTENTIAL -> define potential acting ON atoms (force field type) CP2K_INPUT / FORCE_EVAL / DFT / EXTERNAL_POTENTIAL. -> define external potential using atomic positions and acting on total charge distribution (electrons + nuclei) regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ae5Uj39OBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ae5Uj39OBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ae5Uj39OBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Ke Zhou" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ae5Uj39OBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 11/15/2019 09:34AM Subject: [CP2K:12497] Questions About EXTERNAL_POTENTIAL Dear All, Now I am trying to simulate water confined by 2 virtual walls that using Morse potential to enforce the interaction from wall to the cores of H2O. The extra force from walls is as a function of the O-wall distance (no extra force on H). Here is one of works that implements this method. <a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b02183" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Facs.jpclett.8b02183\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGLBE53CiGqyb7kT4Q6-7pK1B-aPA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Facs.jpclett.8b02183\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGLBE53CiGqyb7kT4Q6-7pK1B-aPA';return true;">https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b02183</a> Here, I find two sections that can apply external potential. The one is CP2K_INPUT / FORCE_EVAL / EXTERNAL_POTENTIAL. The another is CP2K_INPUT / FORCE_EVAL / DFT / EXTERNAL_POTENTIAL. Here I have 2 questions: (1) What is the difference of these two sections? (2) The second method can not specify the atoms on which the external potential will act (while the first method can by ATOMS_LIST). Can I specify the atoms by second method? (3) If both is OK. Which one is better for this question? Best, Justin -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Ae5Uj39OBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/04593785-cb90-4aef-8bd2-5efc113b0d78%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/04593785-cb90-4aef-8bd2-5efc113b0d78%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/04593785-cb90-4aef-8bd2-5efc113b0d78%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/04593785-cb90-4aef-8bd2-5efc113b0d78%40googlegroups.com</a>. </blockquote></div></div>