<div dir="ltr"><div>Dear Quentin,</div><div><br></div><div>this was exactly what I did in the last days: I used multiple COLVARS and put external UWALLS with Plumed.</div><div>I expected that the &HBONDS keyword of CP2K alone was capable of doing something similar</div><div>but, apparently, it's much more convenient to follow the Plumed strategy, which doesn't require any</div><div>specific topology of the molecular system.</div><div><br></div><div>Best wishes,</div><div>Giuseppe <br></div><div><br></div><div><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sun, Mar 2, 2025 at 8:39 PM Quentin Pessemesse <<a href="mailto:q.pessemesse@gmail.com">q.pessemesse@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div></div><div>Hello,</div><div>Not a dev ofc, if you have to use only CP2k I would suggest you write a bash/python script to add the 2N colvars and constraints, it is not so hard to do even if you are not a coding expert (some googling or LLM would help). but I do not believe multiple colvars can be defined in one go in the input.</div><div>If you can use the plumed software with CP2k, you can do this using the Multicovlar DISTANCES and the manyrestraint UWALLS. Plumed is a bit more user friendly when it comes to adding many different walls to a simulation.</div><div>Best,</div><div>Quentin <br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mercredi 26 février 2025 à 16:31:19 UTC+1, Giuseppe Cassone a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear CP2K developers,</div><div><br></div><div>I was wondering whether it exists a simple method in CP2K (v. 2025.1) </div><div>to constraint the maximum value assumed by O-H covalent bonds (let say</div><div>at 1.3 Angstrom) in ab initio molecular dynamics simulations of bulk liquid </div><div>water without specifying a single COLVAR for each O-H covalent bond distance,</div><div>a not practical circumstance implying defining 2*N COLVARS and 2*N CONSTRAINTS. <br></div><div><br></div><div>Many thanks in advance and best wishes,</div><div>Giuseppe <br></div></blockquote></div>
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