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Class: MolecularDynamics

Molecular dynamics

URI: NCIT:C18097

classDiagram class MolecularDynamics click MolecularDynamics href "../MolecularDynamics/" SimulationMethod <|-- MolecularDynamics click SimulationMethod href "../SimulationMethod/" MolecularDynamics : ensemble_type MolecularDynamics : force_field MolecularDynamics : identifier MolecularDynamics : number_of_atoms MolecularDynamics : simulation_time MolecularDynamics : simulation_timestep

Inheritance

Slots

Name Cardinality and Range Description Inheritance
force_field *
String		 Force field used direct
simulation_timestep *
Float		 Time step for simulation direct
simulation_time *
Float		 Total simulation time direct
ensemble_type *
String		 Ensemble type (e direct
number_of_atoms *
Integer		 Number of atoms in simulation direct
identifier 0..1
String		 Unique identifier for the entity CatCoreEntity

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/catcore

Mappings

Mapping Type Mapped Value
self NCIT:C18097
native catcore:MolecularDynamics

LinkML Source

Direct

name: MolecularDynamics
description: Molecular dynamics
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: SimulationMethod
slots:
- force_field
- simulation_timestep
- simulation_time
- ensemble_type
- number_of_atoms
class_uri: NCIT:C18097

Induced

name: MolecularDynamics
description: Molecular dynamics
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: SimulationMethod
attributes:
  force_field:
    name: force_field
    description: Force field used
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:force_field
    alias: force_field
    owner: MolecularDynamics
    domain_of:
    - MolecularDynamics
    range: string
    multivalued: true
  simulation_timestep:
    name: simulation_timestep
    description: Time step for simulation
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: APOLLO_SV:00000012
    alias: simulation_timestep
    owner: MolecularDynamics
    domain_of:
    - MolecularDynamics
    range: float
    multivalued: true
    unit:
      ucum_code: fs
  simulation_time:
    name: simulation_time
    description: Total simulation time
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:simulation_time
    alias: simulation_time
    owner: MolecularDynamics
    domain_of:
    - MolecularDynamics
    range: float
    multivalued: true
    unit:
      ucum_code: ps
  ensemble_type:
    name: ensemble_type
    description: Ensemble type (e.g., NVT, NPT)
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:ensemble_type
    alias: ensemble_type
    owner: MolecularDynamics
    domain_of:
    - MolecularDynamics
    range: string
    multivalued: true
  number_of_atoms:
    name: number_of_atoms
    description: Number of atoms in simulation
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:number_of_atoms
    alias: number_of_atoms
    owner: MolecularDynamics
    domain_of:
    - MolecularDynamics
    range: integer
    multivalued: true
  identifier:
    name: identifier
    description: Unique identifier for the entity
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:identifier
    alias: identifier
    owner: MolecularDynamics
    domain_of:
    - CatCoreEntity
    range: string
class_uri: NCIT:C18097