<p style="margin: 13.716px 0px; font-size: 16.002px; line-height: 28.575px; color: rgb(64, 64, 64); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Noto Sans", Ubuntu, Cantarell, "Helvetica Neue", Oxygen, "Open Sans", sans-serif;">Dear all,</p><p style="margin: 13.716px 0px; font-size: 16.002px; line-height: 28.575px; color: rgb(64, 64, 64); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Noto Sans", Ubuntu, Cantarell, "Helvetica Neue", Oxygen, "Open Sans", sans-serif;">I am using thermodynamic integration (TI) to study a chemical reaction and reconstruct its free energy surface. When employing collective variables (CVs) such as bond lengths, I encounter some issues at certain CV points corresponding to expected product states.</p><ol start="1" style="margin: 13.716px 0px; padding-left: 27.432px; color: rgb(64, 64, 64); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Noto Sans", Ubuntu, Cantarell, "Helvetica Neue", Oxygen, "Open Sans", sans-serif; font-size: 16.002px;"><li><p style="margin: 0px; line-height: 28.575px;">Reaction Pathway Control:<br />Some structures successfully evolve into products at these CV points, while others exhibit significant distortions inconsistent with conventional product configurations. <span style="font-weight: 600;">Is there a method in CP2K to enforce the reaction along a specific path—even one with a high energy barrier?</span> </p></li><li style="margin-top: 4px;"><p style="margin: 0px; line-height: 28.575px;">Interpreting Structural Distortions:<br />How should we interpret these highly distorted structures that fail to reach the product state? Are they indicative of metastable intermediates, or limitations in CV definitions?</p></li></ol><div><span style="color: rgb(64, 64, 64); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Noto Sans", Ubuntu, Cantarell, "Helvetica Neue", Oxygen, "Open Sans", sans-serif; font-size: 16.002px;">I would greatly appreciate any insights or methodological suggestions. </span><font color="#404040" face="quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, Segoe UI, Roboto, Noto Sans, Ubuntu, Cantarell, Helvetica Neue, Oxygen, Open Sans, sans-serif"><span style="font-size: 16.002px;"></span></font></div><div><span style="color: rgb(64, 64, 64); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Noto Sans", Ubuntu, Cantarell, "Helvetica Neue", Oxygen, "Open Sans", sans-serif; font-size: 16.002px;"><br /></span></div><div><span style="color: rgb(64, 64, 64); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Noto Sans", Ubuntu, Cantarell, "Helvetica Neue", Oxygen, "Open Sans", sans-serif; font-size: 16.002px;">Best,</span></div><div><span style="color: rgb(64, 64, 64); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Noto Sans", Ubuntu, Cantarell, "Helvetica Neue", Oxygen, "Open Sans", sans-serif; font-size: 16.002px;">Zhang</span></div>
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