When the blue-moon ensemble combines with RESPA, the Lagrangian multipliers are incorrect. The SHAKE Lagrangian Multipliers from RESPA are much smaller than the normal constrained MD. -- 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/f2ba95d0-af40-4779-ab80-adfd5e75a100n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f2ba95d0-af40-4779-ab80-adfd5e75a100n%40googlegroups.com</a>.