dl_poly.meta_dictionary.json 4.57 KB
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{
  "metadict_name":"dl_poly",
  "metadict_description":[
    "meta info used by the EP parser, all names are expected to start with ",
    "x_dl_poly_"],
  "metadict_version":"0.1",
  "metadict_require":[{
    "metadict_required_name":"common"
  }],
  "meta_info_entry":[{
    "meta_name":"x_dl_poly_barostat_target_pressure",
    "meta_type":"type-value",
    "meta_description":"MD barostat target pressure.",
    "meta_parent_section":"section_sampling_method",
    "meta_abstract_types":[
      "settings_barostat"],
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
    "meta_name":"x_dl_poly_barostat_tau",
    "meta_type":"type-value",
    "meta_description":"MD barostat relaxation time.",
    "meta_parent_section":"section_sampling_method",
    "meta_abstract_types":[
      "settings_barostat"],
    "meta_data_type":"float",
    "meta_units":"s"
  },{
    "meta_name":"x_dl_poly_integrator_dt",
    "meta_type":"type-value",
    "meta_description":"MD integration time step.",
    "meta_parent_section":"section_sampling_method",
    "meta_abstract_types":[
      "settings_integrator"],
    "meta_data_type":"float",
    "meta_units":"s"
  },{
    "meta_name":"x_dl_poly_integrator_type",
    "meta_type":"type-value",
    "meta_description":[
      "MD integrator type, valid values are defined in the integrator_type wiki ",
      "page."],
    "meta_parent_section":"section_sampling_method",
    "meta_abstract_types":[
      "settings_integrator"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_dl_poly_md_molecular_types",
    "meta_type":"type-value",
    "meta_description":"Number of molecular types in topology",
    "meta_parent_section":"x_dl_poly_section_md_topology",
    "meta_data_type":"int"
  },{
    "meta_name":"x_dl_poly_md_molecule_type_id",
    "meta_type":"type-value",
    "meta_description":"Molecule type id",
    "meta_parent_section":"x_dl_poly_section_md_molecule_type",
    "meta_data_type":"int"
  },{
    "meta_name":"x_dl_poly_md_molecule_type_name",
    "meta_type":"type-value",
    "meta_description":"Molecule type name",
    "meta_parent_section":"x_dl_poly_section_md_molecule_type",
    "meta_data_type":"string"
  },{
    "meta_name":"x_dl_poly_number_of_steps_requested",
    "meta_type":"type-value",
    "meta_description":"Number of requested MD integration time steps.",
    "meta_parent_section":"section_sampling_method",
    "meta_abstract_types":[
      "settings_integrator"],
    "meta_data_type":"float"
  },{
    "meta_name":"x_dl_poly_program_version_date",
    "meta_type":"type-value",
    "meta_description":"Program version date",
    "meta_parent_section":"section_run",
    "meta_data_type":"string"
  },{
    "meta_name":"x_dl_poly_section_md_molecule_type",
    "meta_type":"type-section",
    "meta_description":"Section to store molecule type information",
    "meta_parent_section":"x_dl_poly_section_md_topology",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"x_dl_poly_section_md_topology",
    "meta_type":"type-section",
    "meta_description":"Section modelling the MD topology",
    "meta_parent_section":"section_system",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"x_dl_poly_step_number",
    "meta_type":"type-value",
    "meta_description":"MD total step number",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"x_dl_poly_step_number_equilibration",
    "meta_type":"type-value",
    "meta_description":"MD equilibration step number",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"x_dl_poly_system_description",
    "meta_type":"type-value",
    "meta_description":"Simulation run title",
    "meta_parent_section":"section_run",
    "meta_data_type":"string"
  },{
    "meta_name":"x_dl_poly_thermostat_target_temperature",
    "meta_type":"type-value",
    "meta_description":"MD thermostat target temperature.",
    "meta_parent_section":"section_sampling_method",
    "meta_abstract_types":[
      "settings_thermostat"],
    "meta_data_type":"float",
    "meta_units":"K"
  },{
    "meta_name":"x_dl_poly_thermostat_tau",
    "meta_type":"type-value",
    "meta_description":"MD thermostat relaxation time.",
    "meta_parent_section":"section_sampling_method",
    "meta_abstract_types":[
      "settings_thermostat"],
    "meta_data_type":"float",
    "meta_units":"s"
  },{
    "meta_name":"x_dl_poly_thermostat_temperature",
    "meta_type":"type-value",
    "meta_description":"Thermostat coupling temperature",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  }]
}