init-step = 0
; Part index is updated automatically on checkpointing (keeps files separate)
simulation-part = 1
+; Multiple time-stepping
+mts = no
; mode for center of mass motion removal
comm-mode = Linear
; number of steps for center of mass motion removal
energygrps =
; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+; cut-off scheme (Verlet: particle based cut-offs)
cutoff-scheme = Verlet
; nblist update frequency
nstlist = 10
; OPTIONS FOR QMMM calculations
QMMM = no
-; Groups treated Quantum Mechanically
+; Groups treated with MiMiC
QMMM-grps = QMatoms
-; QM method
-QMmethod =
-; QMMM scheme
-QMMMscheme = normal
-; QM basisset
-QMbasis =
-; QM charge
-QMcharge =
-; QM multiplicity
-QMmult =
-; Surface Hopping
-SH =
-; CAS space options
-CASorbitals =
-CASelectrons =
-SAon =
-SAoff =
-SAsteps =
-; Scale factor for MM charges
-MMChargeScaleFactor = 1
; SIMULATED ANNEALING
; Type of annealing for each temperature group (no/single/periodic)
calc-lambda-neighbors = 1
init-lambda-weights =
dhdl-print-energy = no
+sc-function = beutler
sc-alpha = 0
sc-power = 1
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-gapsys-scale-linpoint-lj = 0.85
+sc-gapsys-scale-linpoint-q = 0.3
+sc-gapsys-sigma-lj = 0.3
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
; Density guided simulation
density-guided-simulation-active = false
+
+; QM/MM with CP2K
+qmmm-cp2k-active = false
</String>
</ReferenceData>