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297 lines
6.4 KiB
Text
297 lines
6.4 KiB
Text
#CPQA INCLUDE dimer.xyz
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#CPQA INCLUDE topology_atoms.psf
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!!cp2k!!
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!! inp file by Alin M Elena
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!! alinm.elena@gmail.com
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!! http://alin.elenaworld.net
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#global section sets what kind of calculations you want to do an general
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! settings
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@SET pfreq 100 ! the frequency for printing .cube properties and restart files
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@SET name dimer
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@SET period T
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@SET method GPW ! use GAPW/ GPW for dft
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@SET zk 10.0 ! coupling constant for collective variables and atoms
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@SET zmass 100.0 ! mass for collective variables
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@SET zgamma 0.001 ! friction coefficient for lagrange equations for cvs
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@SET Tz 3000.0 ! temperature
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@SET Nz 1 ! number of steps to integrate z
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@SET dtz 0.5 ! time step to integrate the z
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@SET dt 1.0 ! time steps to integrate atoms
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@SET N 1 ! the length of the mini-trajectory
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@SET M 2 ! number of cycles/steps for the HMC part
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@SET Temp 25 ! physical system temperature
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&GLOBAL
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ECHO_INPUT yes
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PREFERRED_FFT_LIBRARY FFTSG
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! Run_type MD
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! Run_type GEOMETRY_OPTIMIZATION
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PRINT_LEVEL low
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PROJECT ${name}
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! Run_type ENERGY_Force
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RUN_TYPE TAMC
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WALLTIME 3600
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&PRINT
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FILENAME =./${name}
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&END PRINT
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&END GLOBAL
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#defines how forces are evaluated
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&FORCE_EVAL
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METHOD QS ! what is the method used for computing the energy
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STRESS_TENSOR analytical
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&DFT ! dft settings
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BASIS_SET_FILE_NAME BASIS_SET
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CHARGE 0
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POTENTIAL_FILE_NAME POTENTIAL
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&LOCALIZE True
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EPS_LOCALIZATION 1.0e-4
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EPS_OCCUPATION 1.0e-6
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MIN_OR_MAX SpreadMin
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RESTART false
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STATES Occupied
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USE_HISTORY true
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&PRINT
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&MOLECULAR_DIPOLES Off
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ADD_LAST numeric
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PERIODIC ${period}
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REFERENCE zero
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REFERENCE_POINT 0.0 0.0 0.0
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&EACH
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MD 10
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&END EACH
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&END MOLECULAR_DIPOLES
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&MOLECULAR_STATES off
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ADD_LAST numeric
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&EACH
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MD 10
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&END EACH
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&END MOLECULAR_STATES
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&TOTAL_DIPOLE On
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ADD_LAST numeric
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PERIODIC ${period}
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REFERENCE zero
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REFERENCE_POINT 0.0 0.0 0.0
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&EACH
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MD 10
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&END EACH
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&END TOTAL_DIPOLE
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&WANNIER_CENTERS
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ADD_LAST numeric
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FORMAT xyz
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IONS+CENTERS true
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&EACH
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MD 1
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&END EACH
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&END WANNIER_CENTERS
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&WANNIER_STATES on
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ADD_LAST numeric
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&EACH
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MD 1
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&END EACH
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&END WANNIER_STATES
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&END PRINT
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&END LOCALIZE
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&MGRID
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CUTOFF 50
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&END MGRID
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&POISSON
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PERIODIC None
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POISSON_SOLVER MT
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&MT
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&END MT
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&END POISSON
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&PRINT
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&EFIELD_CUBE Medium
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ADD_LAST Numeric
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&EACH
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MD ${pfreq}
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&END EACH
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&END EFIELD_CUBE
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&E_DENSITY_CUBE Medium
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ADD_LAST Numeric
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&EACH
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MD ${pfreq}
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&END EACH
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&END E_DENSITY_CUBE
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&MO_CUBES Medium
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ADD_LAST Numeric
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&EACH
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MD 1
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&END EACH
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&END MO_CUBES
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&TOT_DENSITY_CUBE Medium
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ADD_LAST Numeric
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&EACH
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MD ${pfreq}
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&END EACH
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&END TOT_DENSITY_CUBE
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&V_HARTREE_CUBE Medium
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ADD_LAST Numeric
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&EACH
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MD ${pfreq}
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&END EACH
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&END V_HARTREE_CUBE
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&END PRINT
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&QS
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EPS_DEFAULT 1.0e-12
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EXTRAPOLATION ASPC
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EXTRAPOLATION_ORDER 3
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METHOD ${method}
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&DFTB
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DISPERSION T
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DO_EWALD T
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ORTHOGONAL_BASIS F
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SELF_CONSISTENT T
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&PARAMETER
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PARAM_FILE_NAME scc_parameter
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PARAM_FILE_PATH params_scc
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UFF_FORCE_FIELD uff_table
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&END PARAMETER
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&END DFTB
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&END QS
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&SCF ! the scf settings...
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EPS_SCF 1.e-1
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MAX_SCF 20
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SCF_GUESS Atomic
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&MIXING
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METHOD Pulay_Mixing
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NBUFFER 5
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NMIXING 1
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PULAY_ALPHA 0.3
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PULAY_BETA 0.5
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&END MIXING
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&OT T ! orbital transformation settings
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MINIMIZER CG
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PRECONDITIONER Full_single_inverse
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&END OT
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&OUTER_SCF On
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EPS_SCF 1.0E-1
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MAX_SCF 5
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&END OUTER_SCF
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&PRINT
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&RESTART
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ADD_LAST Numeric
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&EACH
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GEO_OPT 1
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MD ${pfreq}
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QS_SCF 0
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&END EACH
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&END RESTART
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&END PRINT
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&END SCF
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&XC ! exchange and correlation functionals
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&XC_FUNCTIONAL HCTH120
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&HCTH T
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PARAMETER_SET 120
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&END HCTH
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC [angstrom] 6.0 6.0 6.0
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ALPHA_BETA_GAMMA 90.0 90.0 90.0
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PERIODIC xyz
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&END CELL
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&COLVAR
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&HBP
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ATOMS 4 5 1
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NPOINTS 1
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&END HBP
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&END COLVAR
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&KIND O
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-HCTH120-q6
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&END KIND
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&KIND H
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-HCTH120-q1
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&END KIND
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&TOPOLOGY
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CONNECTIVITY MOL_SET
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COORD_FILE_FORMAT xyz
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COORD_FILE_NAME dimer.xyz
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&CENTER_COORDINATES off
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&END CENTER_COORDINATES
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&MOL_SET
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&MOLECULE
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CONN_FILE_NAME topology_atoms.psf
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NMOL 1
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&END MOLECULE
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&END MOL_SET
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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&MOTION
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&FREE_ENERGY Metadyn
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&METADYN
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LAGRANGE true
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LANGEVIN true
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TAMCSTEPS ${Nz}
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TEMPERATURE ${Tz}
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TEMP_TOL 2000.0
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TIMESTEP ${dtz}
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&EXT_LAGRANGE_SS0
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0.44025202
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&END EXT_LAGRANGE_SS0
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&METAVAR
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COLVAR 1
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GAMMA ${zgamma}
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LAMBDA ${zk}
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MASS ${zmass}
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SCALE 1.0
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&END METAVAR
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&PRINT
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&COLVAR
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&EACH
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MD 1
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&END EACH
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&END COLVAR
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&END PRINT
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&END METADYN
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&END FREE_ENERGY
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&GEO_OPT
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MAX_DR 3.0e-3
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MAX_FORCE 4.5e-4
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MAX_ITER 1000
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OPTIMIZER LBFGS
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&END GEO_OPT
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&MC
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ENSEMBLE Traditional
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IPRINT 1
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NSTEP ${M}
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RANDOMTOSKIP 0
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&END MC
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&MD
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ENSEMBLE NVE
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STEPS ${N}
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TEMPERATURE ${Temp}
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TIMESTEP ${dt}
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TIME_START_VAL 0.0
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&THERMOSTAT
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&NOSE
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LENGTH 3
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MTS 2
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TIMECON 1000.0
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YOSHIDA 3
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&END NOSE
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&END THERMOSTAT
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&END MD
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&PRINT
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&TRAJECTORY
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FILENAME trajectory.xyz
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FORMAT xyz
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&EACH
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MD 10
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&END EACH
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&END TRAJECTORY
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&VELOCITIES
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FILENAME velocity.xyz
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FORMAT xyz
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&EACH
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MD 10
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&END EACH
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&END VELOCITIES
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&END PRINT
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&END MOTION
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