Thomas,<div><br></div><div>I appreciate your response and after reading CP2K manual I absolutely agree with suggestion, however I am struggling with doing this operationally, do you happen to have an .inp file that you could show me or provide some guidance.</div><div><br></div><div>Thank you,</div><div>Diego<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 5, 2021 at 1:54:22 PM UTC-6 tkuehne 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 style="word-wrap:break-word;line-break:after-white-space">Ciao Diego, <div><br></div><div>you may try to use a distance restraint. The former can be specified in FORCE_EVAL/SUBSYS/COLVAR </div><div>and the latter enforced via MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT. </div><div><br></div><div>Greetings, </div><div>TDK<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 05.01.2021 um 20:47 schrieb Diego Gomez <<a href data-email-masked rel="nofollow">die...@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><p>I'm trying to run a gas phase cluster calculation in CP2K. I want to create an outside force to force water molecules that are in the simulation within a radius of a central ion. I want to create a spherical cell of a given radius λ, fix the ion in the center and then run QMMD using the waters.</p><p>Does anyone know how to create a spherical cell or a better way to impose this clustering constraint λ?</p><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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