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"Defines the lower bound of the potential. If not set the range is the full ",
"range generate by the spline"],
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_genpot",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_genpot_units",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_genpot_values",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_genpot_variables",
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"meta_description":"Defines the variable of the functional form.",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_atoms",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_d",
"meta_type":"type-value",
"meta_description":"Defines the D parameter of the Goodwin potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_dc",
"meta_type":"type-value",
"meta_description":"Defines the DC parameter of the Goodwin potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_m",
"meta_type":"type-value",
"meta_description":"Defines the M parameter of the Goodwin potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_mc",
"meta_type":"type-value",
"meta_description":"Defines the MC parameter of the Goodwin potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_rcut",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_rmax",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_rmin",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_goodwin",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_goodwin_vr0",
"meta_type":"type-value",
"meta_description":[
"Defines the VR0 parameter of the Goodwin ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_goodwin",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_ipbv_atoms",
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"meta_description":[
"Defines the atomic kind involved in the IPBV nonbond ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_ipbv",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_ipbv_rcut",
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"meta_description":[
"Defines the cutoff parameter of the IPBV ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_ipbv",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_ipbv_rmax",
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"meta_description":[
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"range generate by the spline"],
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_ipbv",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_ipbv_rmin",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_ipbv",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_lennard_jones_atoms",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_lennard_jones_epsilon",
"meta_type":"type-value",
"meta_description":"Defines the EPSILON parameter of the LJ potential",
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_lennard_jones",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_lennard_jones_rcut",
"meta_type":"type-value",
"meta_description":"Defines the cutoff parameter of the LJ potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_lennard_jones_rmax",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_lennard_jones_rmin",
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"meta_description":[
"Defines the lower bound of the potential. If not set the range is the full ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_lennard_jones",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_lennard_jones_sigma",
"meta_type":"type-value",
"meta_description":"Defines the SIGMA parameter of the LJ potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_quip_atoms",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_quip_calc_args",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_quip_init_args",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_siepmann_b",
"meta_type":"type-value",
"meta_description":"Defines the B parameter of Siepmann potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_siepmann_beta",
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"meta_description":"Defines the beta parameter of Siepmann potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_siepmann_d",
"meta_type":"type-value",
"meta_description":"Defines the D parameter of Siepmann potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_siepmann_e",
"meta_type":"type-value",
"meta_description":"Defines the E parameter of Siepmann potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_siepmann_f",
"meta_type":"type-value",
"meta_description":"Defines the F parameter of Siepmann potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_siepmann_rcut",
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"meta_description":[
"Defines the cutoff parameter of Siepmann ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_siepmann",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_a",
"meta_type":"type-value",
"meta_description":"Defines the A parameter of Tersoff potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_alpha",
"meta_type":"type-value",
"meta_description":"Defines the alpha parameter of Tersoff potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_atoms",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_b",
"meta_type":"type-value",
"meta_description":"Defines the B parameter of Tersoff potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_beta",
"meta_type":"type-value",
"meta_description":"Defines the beta parameter of Tersoff potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_bigd",
"meta_type":"type-value",
"meta_description":"Defines the D parameter of Tersoff potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_bigr",
"meta_type":"type-value",
"meta_description":"Defines the bigR parameter of Tersoff potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_c",
"meta_type":"type-value",
"meta_description":"Defines the c parameter of Tersoff potential",
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_nonbonded_tersoff",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_d",
"meta_type":"type-value",
"meta_description":"Defines the d parameter of Tersoff potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_h",
"meta_type":"type-value",
"meta_description":"Defines the h parameter of Tersoff potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_lambda1",
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"meta_description":[
"Defines the lambda1 parameter of Tersoff ",
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"meta_description":[
"Defines the lambda2 parameter of Tersoff ",
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"meta_description":[
"Defines the lambda3 parameter of Tersoff ",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_n",
"meta_type":"type-value",
"meta_description":"Defines the n parameter of Tersoff potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_tersoff_rcut",
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"meta_description":[
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"meta_description":"Defines the A parameter of the Williams potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_williams_atoms",
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"meta_description":"Defines the B parameter of the Williams potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_williams_c",
"meta_type":"type-value",
"meta_description":"Defines the C parameter of the Williams potential",
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_williams_rcut",
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"meta_description":[
"Defines the cutoff parameter of the Williams ",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_nonbonded_williams_rmax",
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"meta_description":[
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_opbend_atoms",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_opbend",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_opbend_k",
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"meta_description":"Defines the force constant of the potential",
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_opbend",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_opbend_kind",
"meta_type":"type-value",
"meta_description":"Define the kind of out of plane bend potential",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_opbend_phi0",
"meta_type":"type-value",
"meta_description":"Defines the phase of the potential.",
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_opbend",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_parm_file_name",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_parmtype",
"meta_type":"type-value",
"meta_description":"Define the kind of torsion potential",
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_quadrupole_atom",
"meta_type":"type-value",
"meta_description":"Defines the atomic kind of the scf quadrupole.",
"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_quadrupole",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_quadrupole_cpol",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_quadrupole",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_shell_core_charge",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_shell",
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},{
"meta_name":"x_cp2k_input_force_eval_mm_forcefield_shell_k2_spring",
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"meta_description":[
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"meta_name":"x_cp2k_input_force_eval_mm_forcefield_shell_k4_spring",
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"meta_parent_section":"x_cp2k_section_input_force_eval_mm_forcefield_shell",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell",
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"meta_name":"x_cp2k_input_force_eval_qmmm_cell_c",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_file_format",
"meta_type":"type-value",
"meta_description":"Specify the format of the cell file (if used)",
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_file_name",
"meta_type":"type-value",
"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_a",
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"meta_description":[
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"column of the h matrix."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_abc",
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"meta_description":[
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"elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is ",
"possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA ",
"keyword or alternatively use the keywords A, B, and C. The convention is that A ",
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"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_alpha_beta_gamma",
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"meta_description":[
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"The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is ",
"the angle between B and C, BETA is the angle between A and C and GAMMA the ",
"angle between A and B."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
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"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_b",
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"meta_description":[
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"column of the h matrix."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_c",
"meta_type":"type-value",
"meta_description":[
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"column of the h matrix."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_cell_file_format",
"meta_type":"type-value",
"meta_description":"Specify the format of the cell file (if used)",
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_cell_file_name",
"meta_type":"type-value",
"meta_description":[
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"file"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_multiple_unit_cell",
"meta_type":"type-value",
"meta_description":[
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"assuming it as a unit cell. This keyword affects only the CELL specification. ",
"The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in ",
"order to affect the coordinates specification."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_periodic",
"meta_type":"type-value",
"meta_description":[
"Specify the directions for which periodic boundary conditions (PBC) will be ",
"applied. Important notice: This applies to the generation of the pair lists as ",
"well as to the application of the PBCs to positions. See the POISSON section to ",
"specify the periodicity used for the electrostatics. Typically the settings ",
"should be the same."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_symmetry",
"meta_type":"type-value",
"meta_description":"Imposes an initial cell symmetry.",
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_multiple_unit_cell",
"meta_type":"type-value",
"meta_description":[
"Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, ",
"assuming it as a unit cell. This keyword affects only the CELL specification. ",
"The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in ",
"order to affect the coordinates specification."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_periodic",
"meta_type":"type-value",
"meta_description":[
"Specify the directions for which periodic boundary conditions (PBC) will be ",
"applied. Important notice: This applies to the generation of the pair lists as ",
"well as to the application of the PBCs to positions. See the POISSON section to ",
"specify the periodicity used for the electrostatics. Typically the settings ",
"should be the same."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_cell_symmetry",
"meta_type":"type-value",
"meta_description":"Imposes an initial cell symmetry.",
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_center",
"meta_type":"type-value",
"meta_description":[
"This keyword sets when the qm system is automatically centered. Default is ",
"EVERY_STEP."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_center_grid",
"meta_type":"type-value",
"meta_description":[
"This keyword specifies whether the QM system is centered in units of the grid ",
"spacing."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_center_type",
"meta_type":"type-value",
"meta_description":"How to do the centering",
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_delta_charge",
"meta_type":"type-value",
"meta_description":[
"Additional net charge relative to that specified in DFT section. Used ",
"automatically by force mixing"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_e_coupl",
"meta_type":"type-value",
"meta_description":[
"Specifies the type of the QM - MM electrostatic ",
"coupling."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_eps_mm_rspace",
"meta_type":"type-value",
"meta_description":[
"Set the threshold for the collocation of the GEEP gaussian functions.this ",
"keyword affects only the GAUSS E_COUPLING."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_adaptive_exclude_molecules",
"meta_type":"type-value",
"meta_description":[
"List of molecule names to exclude from adaptive regions (e.g. big things like ",
"proteins)"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_alpha",
"meta_type":"type-value",
"meta_description":[
"Specifies the scaling factor that defines the movement along the defined ",
"direction"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge",
"meta_data_type":"string"
},{
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"meta_type":"type-value",
"meta_description":[
"Specifies the index of the first atom defining the direction along which the ",
"atom will be added"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge",
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},{
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"meta_type":"type-value",
"meta_description":[
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"atom will be added"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_charge",
"meta_type":"type-value",
"meta_description":[
"Specifies the charge for the added source of QM/MM ",
"potential"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_corr_radius",
"meta_type":"type-value",
"meta_description":[
"Specifies the correction radius used for the QM/MM electrostatic coupling for ",
"the added source"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_radius",
"meta_type":"type-value",
"meta_description":[
"Specifies the radius used for the QM/MM electrostatic coupling for the added ",
"source"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_alpha_imomm",
"meta_type":"type-value",
"meta_description":[
"Specifies the scaling factor to be used for projecting the forces on the ",
"capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A ",
"good guess can be derived from the bond distances of the forcefield: alpha = ",
"r_eq(QM-MM) / r_eq(QM-H)."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_corr_radius",
"meta_type":"type-value",
"meta_description":[
"Overwrite the specification of the correction radius only for the MM atom ",
"involved in the link.Default is to use the same correction radius as for the ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_fist_scale_factor",
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"meta_description":[
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"keyword modifies the MM charge in FIST. The modified charge will be used then ",
"also for the generation of the QM/MM potential. Default 1.0 i.e. no charge ",
"rescaling of the MM atom of the QM/MM link ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
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"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_link_type",
"meta_type":"type-value",
"meta_description":[
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"link"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_mm_index",
"meta_type":"type-value",
"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
"meta_data_type":"string"
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"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge_alpha",
"meta_type":"type-value",
"meta_description":[
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"direction"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge",
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"meta_description":[
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"atom will be moved"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_qm_kind",
"meta_type":"type-value",
"meta_description":[
"Specifies the element of the QM capping atom involved in the QM/MM ",
"link"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_qmmm_scale_factor",
"meta_type":"type-value",
"meta_description":[
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"keyword affects only the QM/MM potential, it doesn't affect the electrostatic ",
"in the classical part of the code. Default 1.0 i.e. no charge rescaling of the ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_radius",
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"meta_description":[
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"link.Default is to use the same radius as for the specified ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_add_mm_charge",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_add_mm_charge",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_add_mm_charge",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_add_mm_charge",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_add_mm_charge",
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"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_add_mm_charge",
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"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_alpha_imomm",
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"meta_description":[
"Specifies the scaling factor to be used for projecting the forces on the ",
"capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A ",
"good guess can be derived from the bond distances of the forcefield: alpha = ",
"r_eq(QM-MM) / r_eq(QM-H)."],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_corr_radius",
"meta_type":"type-value",
"meta_description":[
"Overwrite the specification of the correction radius only for the MM atom ",
"involved in the link.Default is to use the same correction radius as for the ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_fist_scale_factor",
"meta_type":"type-value",
"meta_description":[
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"keyword modifies the MM charge in FIST. The modified charge will be used then ",
"also for the generation of the QM/MM potential. Default 1.0 i.e. no charge ",
"rescaling of the MM atom of the QM/MM link ",
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_link_type",
"meta_type":"type-value",
"meta_description":[
"Specifies the method to use to treat the defined QM/MM ",
"link"],
"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link",
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_mm_index",
"meta_type":"type-value",
"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link",
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},{
"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_move_mm_charge_alpha",
"meta_type":"type-value",
"meta_description":[
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"meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_move_mm_charge",
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"meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_non_adaptive_link_move_mm_charge_atom_index_1",
"meta_type":"type-value",
"meta_description":[
"Specifies the index of the MM atom involved in the QM/MM link to be ",
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