Thank you, Marcella! Have a nice day =D<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno martedì 9 marzo 2021 alle 09:57:48 UTC+1 Marcella Iannuzzi ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi ...<div><br></div><div>You can run a MD by progressively and slowly reducing the temperature (e.g. ANNEALING 0.9999...) and setting collective constraints by defining the corresponding collective variables. </div><div>Another possibility is to run a GEO_OPT with restraints, also defined via the collective variables, and very tight force constant.</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/trunk/CP2K_INPUT.html&source=gmail&ust=1615371200727000&usg=AFQjCNFkm_qCbIkllhhr0sAeFUKX0IpJrQ">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html&source=gmail&ust=1615371200727000&usg=AFQjCNHrUWw3gVRVjbwb3Qw8o0L9Mslxxg">MOTION</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html&source=gmail&ust=1615371200727000&usg=AFQjCNF33ksApKNlxWb08fwWBf5JBLaIsA">CONSTRAINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE.html&source=gmail&ust=1615371200727000&usg=AFQjCNHRcJJlB88UIUpRPa_1bmjfuWMbIA">COLLECTIVE</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT.html&source=gmail&ust=1615371200727000&usg=AFQjCNHyLslHgafRXpvujj25OPHOfQ7A0Q">RESTRAINT</a><br></div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 9, 2021 at 9:35:47 AM UTC+1 <a href data-email-masked rel="nofollow">jona...@gmail.com</a> 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>Hi, I am quite new in ab initio calculations. <br></div><div>I have the position of a Pd surface with an ethanol molecule. I want to do a geometry optimization keeping the whole surface fixed (problem solved) and also the internal geometry of the ethanol molecule (C-H distances, C-O distances and so on). The only degrees not fixed sould be the rototranslational of the ethanol. Do you have any suggestion?<br></div></blockquote></div></blockquote></div>