FORCE_MIXING and QM TEMPERATURE
vi... at klingon.uab.es
Thu Apr 11 16:11:19 CEST 2013
I have a problem using the FORCE_MIXING in a QMMM run. The problem is that
when the QM subsystem changes its temperature makes jumps. I traced back this
to the fact that
(used to compute the QM TEMPERATURE in SUBROUTINE compute_conserved_quantity)
is not updated when rebuilding the QM/MM calculation.
I would like to fix the problem, but not much clear to me where in the code is
more convenient/appropriate to update md_ener%nfree_qm. Any suggestion?
Many thanks, pietro
More information about the CP2K-user