Dear CP2K Community, I am reaching out to seek advice on a temperature stability issue I am facing during a Langevin molecular dynamics simulation.My simulation setup involves a single Fe atom loaded on a graphene sheet, with an additional 20 Å water (mass of H has been set to 2) layer added to the system. Despite using the following parameters for my simulation:&MD TIMESTEP 1 TEMPERATURE 298.15 ENSEMBLE LANGEVIN STEPS 1000 &LANGEVIN GAMMA 0.01 NOISY_GAMMA 0.0001 &END LANGEVIN &THERMAL_REGION DO_LANGEVIN_DEFAULT F &DEFINE_REGION TEMPERATURE 298.15 DO_LANGEVIN T LIST 1..282 377..517 NOISY_GAMMA_REGION 2.2E-4 &END DEFINE_REGION &DEFINE_REGION TEMPERATURE 298.15 DO_LANGEVIN T LIST 283..376 518 NOISY_GAMMA_REGION 5E-5 &END DEFINE_REGION &END THERMAL_REGION &END MD I am noticing that the temperature in the ener file is continuously dropping, despite the target temperature being set at 298.15 K. I am wondering if there is something wrong with my settings or if there is a particular aspect I should adjust to keep the temperature stable around 300 K, especially considering the inclusion of both the graphene sheet and the water layer.Has anyone encountered a similar issue or have any suggestions on how to achieve better temperature stability in Langevin dynamics with these parameters?I would greatly appreciate any insights or advice on this matter.Best regards, Zhang Yichen -- 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/68745989-f064-4f30-9b0b-6914c19a3b9dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/68745989-f064-4f30-9b0b-6914c19a3b9dn%40googlegroups.com</a>.