<div dir="ltr">Dear Cp2K users,<div> </div><div>I am a newbie of CP2K and I am trying to use Adaptive Buffered force QM-MM (AdBF-QM/MM) in cp2k</div><div> </div><div>https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4351341/ </div><div> </div><div> to study a radical specie in water </div><div>I have a couple of questions.</div><div> </div><div>1) Using</div><div> </div><div>...</div><div> &QMMM &QM_KIND Br MM_INDEX 1 &END QM_KIND &QM_KIND O1 MM_INDEX 2 &END QM_KIND &FORCE_MIXING MAX_N_QM 500 R_CORE 0.0 0.1 #dimension of the core region for the reduced QM/MM calculation. Could be 0 if you have the force field R_QM 3.0 3.5 #Dimension of the dynamical core region R_BUF 3.0 3.5 #dimensione of the buffere region QM_KIND_ELEMENT_MAPPING Br Br #atoms that can be adaptively selectefor the QM region QM_KIND_ELEMENT_MAPPING O O #atoms that can be adaptively selected for the QM region QM_KIND_ELEMENT_MAPPING H H #atoms that can be adaptively selectedfor the QM region EXTENDED_DELTA_CHARGE 0 # this is the charge of the QM_dynamical + buffer region. MOMENTUM_CONSERVATION_REGION QM #only to dynamical core, you can also choose BUFFER for QM+BUFFER MOMENTUM_CONSERVATION_TYPE EQUAL_A #equal acceleration on each atom, or EQUAL_F, equal force &END FORCE_MIXING</div><div>.... </div><div> </div><div>And I got in my output</div><div> </div> QMMM FORCE MIXING final count (not including links): N_QM core_list 2 N_QM core 0 N_QM extended 12 N_QM buffered 63 QMMM FORCE MIXING final count (not including links): N_QM core_list 2 N_QM core 0 N_QM extended 12 N_QM buffered 63 QMMM FORCE MIXING final count (not including links): N_QM core_list 2 N_QM core 0 N_QM extended 12 N_QM buffered 63 QMMM FORCE MIXING final count (not including links): N_QM core_list 2 N_QM core 0 N_QM extended 12 N_QM buffered 63 QMMM FORCE MIXING final count (not including links): N_QM core_list 2 N_QM core 0 N_QM extended 12 N_QM buffered 63 ... Is N_QM core = 0 the number of atoms in my dynamical QM region? Moreover, reading the paper N_QM extended "is constructed adding a buffer region around the QM dynamical core"But N_QM extended =12 and N_QM buffered is 63, so it cannot be (N_QM should be the same of the buffer plus the dynamical core)... 2) How does the R_BUF and R_QM works? R_BUF is a radius around each atoms belonging to the QM dynamical core region OR R_BUF is centered around the QM_CORE (in my case determined by Br and O position) and, thus, I should impose always R_QM =< R_BUF ? 3) Is it possible to write, at each time step of my run, a label or the indexes of the atoms in the dynamical and extended QM/MM region? I tried using &FORCE_MIXING_LABELS FORMAT XYZ &EACH MD 1 &END EACH COMMON_ITERATION_LEVELS 0 &END FORCE_MIXING_LABELS but it seems that it labels only the atoms in the QM CORE, i.e., *fmlabels-1_23.xyz 6482 i = 23, time = 11.500, E = -21.9207476721 BR 10.0000000000 10.0000000000 10.0000000000 O 10.0000000000 10.0000000000 10.0000000000 O 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000... Thank you for any possible help or comment Best RegardsIvan </div>