Dear CP2K Developers and Users I want to perform an MD simulation of water using DFTB. The thing is, in the DFTB parameter directory, there are list of skf files for specific atoms (e.g., oh.spl) and one file of scc_parameter. My question is what kind of SKF parameter are they ?. Are they matsci or 3ob ?. Lets say I want to use mio skf parameter similar to when performed the DFTB+ software, how can I apply to the CP2K. Thank you very much in advance for any advice. My best regards MuS -- 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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/bf4d6111-218a-43aa-b13b-e0c34be1659fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/bf4d6111-218a-43aa-b13b-e0c34be1659fn%40googlegroups.com</a>.