Thank you for your reply. My goal is to obtain the potential energy of only one part of my system. During MD, for each timestep, I have the total potential energy and the total kinetic energy. Can I obtain (or reconstruct) the potential energy of only one group of atoms in my system? I have tried both recommended options, but I get 1) either overly detailed information or 2) a 'total atomic energy' and not that of a subsystem. Thank you very much for your help! <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 19 aprile 2024 alle 15:18:56 UTC+2 Jürg Hutter ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi such an energy decomposition is not unique as you have to decide what to do with the interaction energy. In CP2K available are Atomic Energy Decompositions FORCE_EVAL / PROPERTIES / ATOMIC / ENERGY and FORCE_EVAL / DFT / PRINT / ENERGY_DECOMPOSITION_ANALYSIS If one or both of these options is available depends on what method you are actually using. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Simone Ritarossi <<a href data-email-masked rel="nofollow">sim.ri...@gmail.com</a>> Sent: Thursday, April 18, 2024 3:30 PM To: cp2k Subject: [CP2K:20116] Getting the potential energy of a subsystem Dear all, I am simulating (MD) a system consisting of two well-defined subsystems. Clearly from the output I can know the total potential energy and the total kinetic energy. I would like to be able to obtain the potential energy of a subsystem (as a list of atoms?). (Kinetic energy can be calculated from TEMP_KIND, no problem). I really appriciate your help. Best regards, Simone -- 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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%2540googlegroups.com&source=gmail&ust=1714132359551000&usg=AOvVaw348hB1Nlte9Z322K_9mzCt">https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1714132359551000&usg=AOvVaw3ACukowCsCbo9py1BtZH4G">https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- 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/e50a1621-15d8-4590-9444-bba2a642fa5dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e50a1621-15d8-4590-9444-bba2a642fa5dn%40googlegroups.com</a>.