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Template_US
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&FORCE_EVAL
METHOD QMMM
&DFT
CHARGE -1
BASIS_SET_FILE_NAME ../BASIS_MOLOPT
POTENTIAL_FILE_NAME ../GTH_POTENTIALS
! RESTART_FILE_NAME toedit_byresolution
&MGRID
CUTOFF 320
NGRIDS 5
COMMENSURATE
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 5.0E-7
MAX_SCF 100
&OUTER_SCF
EPS_SCF 5.0E-7
MAX_SCF 10
&END
&OT
MINIMIZER DIIS
! PRECONDITIONER FULL_SINGLE_INVERSE
! PRECONDITIONER FULL_KINETIC
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.001
&END
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM .FALSE.
REFERENCE_C9_TERM .FALSE.
LONG_RANGE_CORRECTION .FALSE.
PARAMETER_FILE_NAME ../dftd3.dat
! VERBOSE_OUTPUT
REFERENCE_FUNCTIONAL BLYP
EPS_CN 0.01
R_CUTOFF 20.0
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&POISSON
POISSON_SOLVER WAVELET
PERIODIC NONE
&WAVELET
SCF_TYPE 60
&END
&END
&PRINT
&E_DENSITY_CUBE
&EACH
MD 500
&END
ADD_LAST NUMERIC
STRIDE 2 2 2
&END
&END
&END DFT
&MM
&FORCEFIELD
&SPLINE
EMAX_SPLINE 10.0
RCUT_NB 10.
&END
parm_file_name ../topoledit
parmtype AMBER
VDW_SCALE14 0.5
EI_SCALE14 0.8333333
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE spme
ALPHA .24
GMAX 146 95 131
RCUT 10.
O_SPLINE 6
&END EWALD
&END POISSON
&END MM
&QMMM
USE_GEEP_LIB 10
&CELL
ABC 21. 21. 21.
PERIODIC NONE
&END CELL
E_COUPL GAUSS
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 200
&END INTERPOLATOR
&QM_KIND C
MM_INDEX 1818
MM_INDEX 3603
MM_INDEX 3606
MM_INDEX 4083
MM_INDEX 4086
MM_INDEX 4089
MM_INDEX 4092
MM_INDEX 75600
MM_INDEX 75601
MM_INDEX 75602
MM_INDEX 75605
MM_INDEX 75606
MM_INDEX 75607
&END QM_KIND
&QM_KIND N
MM_INDEX 4087
MM_INDEX 4091
&END QM_KIND
&QM_KIND O
MM_INDEX 1821
MM_INDEX 3607
MM_INDEX 3608
MM_INDEX 75603
MM_INDEX 75608
MM_INDEX 75609
MM_INDEX 75610
&END QM_KIND
&QM_KIND H
MM_INDEX 1819
MM_INDEX 1820
MM_INDEX 1822
MM_INDEX 3604
MM_INDEX 3605
MM_INDEX 4084
MM_INDEX 4085
MM_INDEX 4088
MM_INDEX 4090
MM_INDEX 4093
MM_INDEX 75629
MM_INDEX 75630
MM_INDEX 75631
MM_INDEX 75632
MM_INDEX 75635
MM_INDEX 75636
MM_INDEX 75637
MM_INDEX 75638
MM_INDEX 75639
MM_INDEX 75640
MM_INDEX 75641
&END QM_KIND
&LINK
ALPHA 1.40
LINK_TYPE IMOMM
MM_INDEX 1816
QM_INDEX 1818
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.40
LINK_TYPE IMOMM
MM_INDEX 3601
QM_INDEX 3603
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.40
LINK_TYPE IMOMM
MM_INDEX 4081
QM_INDEX 4083
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.40
LINK_TYPE IMOMM
MM_INDEX 75594
QM_INDEX 75600
RADIUS 0.80
&END LINK
&END QMMM
&SUBSYS
&CELL
ABC 145.029 94.022 130.915
PERIODIC XYZ
&END CELL
&TOPOLOGY
CONN_FILE_NAME ../topoledit
CONNECTIVITY AMBER
COORD_FILE_NAME coordfiledit
COORDINATE PDB
PARA_RES .FALSE.
&DUMP_PDB
&END
&END TOPOLOGY
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&COLVAR
&DISTANCE_FUNCTION
ATOMS 75603 75602 75602 1821
COEFFICIENT -1.0
&END
&END
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT nametoedit
RUN_TYPE MD
PREFERRED_FFT_LIBRARY FFTSG
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 3000
TIMESTEP 0.5
TEMPERATURE 300.0
&THERMOSTAT
TYPE CSVR
REGION DEFINED
&DEFINE_REGION
MM_SUBSYS ATOMIC
&END
&DEFINE_REGION
QM_SUBSYS ATOMIC
&END
&CSVR
TIMECON 50
&END
&END
&END MD
&PRINT
&TRAJECTORY
FORMAT XMOL
&EACH
MD 10
&END
&END TRAJECTORY
&RESTART
&EACH
MD 100
&END
ADD_LAST NUMERIC
&END RESTART
&FORCES OFF
&EACH
MD 100
&END
ADD_LAST NUMERIC
&END
&VELOCITIES OFF
&END
&END PRINT
&FREE_ENERGY
&METADYN
LANGEVIN F
DO_HILLS F
LAGRANGE F
NT_HILLS 1
WW 0.
TEMPERATURE 1000
&METAVAR
SCALE 1.
COLVAR 1
&END METAVAR
&PRINT
&COLVAR
COMMON_ITERATION_LEVELS 3
&EACH
MD 10
&END EACH
&END COLVAR
&END PRINT
&END METADYN
&END FREE_ENERGY
&CONSTRAINT
&COLLECTIVE
COLVAR 1
INTERMOLECULAR
TARGET cvvaltoedit
&RESTRAINT
K constantktoedit
&END
&END COLLECTIVE
&END
&END MOTION
!&EXT_RESTART
! RESTART_FILE_NAME magl_ptos_steer-1.restart
! RESTART_THERMOSTAT .FALSE.
&END