Dear Thomas, <div>Thank you so much for the suggestion. I'll look into it and try to carry out the simulation.</div><div>Sincerely </div><div>Bijaya<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, February 11, 2024 at 3:24:37 PM UTC+5:30 Thomas Kühne 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">Dear Bijaya, <div><br></div><div>I would suggest the usage of UMBRELLA_INTEGRATION. In that section </div><div>the IDs of the respective COLVAR defined in SUBSYS/COLVAR needs to </div><div>be provided, For more details in the method, I found the review of Johannes </div><div>Kästner particularly valuable: <a aria-label="Digital Object Identifier" href="https://doi.org/10.1002/wcms.66" style="box-sizing:border-box;color:var(--wiley-blue-color);text-decoration:none;font-weight:600;word-wrap:break-word;font-family:"Open Sans",icomoon,sans-serif;font-size:14px" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://doi.org/10.1002/wcms.66&source=gmail&ust=1707759632603000&usg=AOvVaw3yxpKoxGmIyTtju0C3J84x">https://doi.org/10.1002/wcms.66</a></div><div><br></div><div>Best, </div><div>Thomas Kühne<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 10.02.2024 um 11:35 schrieb bijaya pathak <<a href data-email-masked rel="nofollow">bijayap...@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><div>Dear all, <br></div><div>Can anyone help me with how to carry out umbrella sampling in CP2K ? I have done metadynamics previously but haven't tried Umbrella sampling. I have an input file but i'm not sure if its correct. <br></div><div>My collective variable is center of mass to center of mass distance. <br></div><div>Thanks and regards</div><div>Bijaya <br></div><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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