I have a question and would like to seek help from everyone: In the process of calculating the free energy using metadynamics in cp2k, the coordination number is selected as CV . In unbiased FPMD, the fluctuation of its CV is very small, and the root mean square value is 0.001-0.002. However, the hill width is close to 0. This means that to fill the CV space, an extremely large number of hills need to be added, thereby resulting in extremely high computational costs. Therefore, I chose the hill width of around 0.3. Since the hill width of 0.3 is greater than the CV fluctuation value, the coordination number is extended to a negative value in the obtained fes.dat, and the coordination number of a negative value usually has no physical meaning. 1.In this case, can the obtained fes.dat still be used? 2. If it can be used, does it mean that only the part of the coordination sequence greater than 0 and its corresponding free energy value need to be considered? How to handle the part with a negative coordination number in fes.dat? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/6bd9f7d5-5d9d-42fc-a136-703af46891a9n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6bd9f7d5-5d9d-42fc-a136-703af46891a9n%40googlegroups.com</a>.