Class: SimulationAverages

Average values of observables outputted from the simulation.

URI: https://CCPBioSim.ac.uk/biosim-schema/SimulationAverages

         classDiagram
    class SimulationAverages
    click SimulationAverages href "../../classes/SimulationAverages/"
      SimulationAverages : average_enthalpy
        
          
    
        
        
        SimulationAverages --> "0..1" MolarEnergyQuantity : average_enthalpy
        click MolarEnergyQuantity href "../../classes/MolarEnergyQuantity/"
    

        
      SimulationAverages : average_kinetic_energy
        
          
    
        
        
        SimulationAverages --> "0..1" MolarEnergyQuantity : average_kinetic_energy
        click MolarEnergyQuantity href "../../classes/MolarEnergyQuantity/"
    

        
      SimulationAverages : average_potential_energy
        
          
    
        
        
        SimulationAverages --> "0..1" MolarEnergyQuantity : average_potential_energy
        click MolarEnergyQuantity href "../../classes/MolarEnergyQuantity/"
    

        
      SimulationAverages : average_pressure
        
          
    
        
        
        SimulationAverages --> "0..1" PressureQuantity : average_pressure
        click PressureQuantity href "../../classes/PressureQuantity/"
    

        
      SimulationAverages : average_temperature
        
          
    
        
        
        SimulationAverages --> "0..1" TemperatureQuantity : average_temperature
        click TemperatureQuantity href "../../classes/TemperatureQuantity/"
    

        
      SimulationAverages : average_volume
        
          
    
        
        
        SimulationAverages --> "0..1" VolumeQuantity : average_volume
        click VolumeQuantity href "../../classes/VolumeQuantity/"
    

        
      SimulationAverages : average_volume_vector
        
          
    
        
        
        SimulationAverages --> "0..1" VectorVolumeQuantity : average_volume_vector
        click VectorVolumeQuantity href "../../classes/VectorVolumeQuantity/"
    

        
      
    

Slots

Name	Cardinality and Range	Description	Inheritance
average_kinetic_energy	0..1 MolarEnergyQuantity	Average kinetic energy sampled from the simulation, given as a float	direct
average_potential_energy	0..1 MolarEnergyQuantity	Average potential energy sampled from the simulation, given as a float	direct
average_enthalpy	0..1 MolarEnergyQuantity	Average enthalpy sampled from the simulation, given as a float	direct
average_pressure	0..1 PressureQuantity	Average pressure sampled from the simulation, given as a float	direct
average_temperature	0..1 TemperatureQuantity	Average temperature sampled from the simulation, given as a float	direct
average_volume	0..1 VolumeQuantity	Average volume sampled from the simulation, given as a float	direct
average_volume_vector	0..1 VectorVolumeQuantity	Average volume sampled from the simulation, given as a list, (e	direct

Usages

used by	used in	type	used
SimulationObservables	simulation_averages	range	SimulationAverages

Identifier and Mapping Information

Schema Source

• from schema: https://CCPBioSim.ac.uk/biosim-schema/

Mappings

Mapping Type	Mapped Value
self	https://CCPBioSim.ac.uk/biosim-schema/SimulationAverages
native	https://CCPBioSim.ac.uk/biosim-schema/SimulationAverages

LinkML Source

Direct

name: SimulationAverages
description: Average values of observables outputted from the simulation.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
slots:
- average_kinetic_energy
- average_potential_energy
- average_enthalpy
- average_pressure
- average_temperature
- average_volume
- average_volume_vector

Induced

name: SimulationAverages
description: Average values of observables outputted from the simulation.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
attributes:
  average_kinetic_energy:
    name: average_kinetic_energy
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: Kinetic En.
          unit: kJ/mol
        - engine: amber
          key: EKtot
          unit: kcal/mol
    description: Average kinetic energy sampled from the simulation, given as a float.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SimulationAverages
    domain_of:
    - SimulationAverages
    range: MolarEnergyQuantity
  average_potential_energy:
    name: average_potential_energy
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: Potential
          unit: kJ/mol
        - engine: amber
          key: EPtot
          unit: kcal/mol
    description: Average potential energy sampled from the simulation, given as a
      float.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SimulationAverages
    domain_of:
    - SimulationAverages
    range: MolarEnergyQuantity
  average_enthalpy:
    name: average_enthalpy
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: Total Energy
          unit: kJ/mol
        - engine: amber
          key: Etot
          unit: kcal/mol
    description: Average enthalpy sampled from the simulation, given as a float.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SimulationAverages
    domain_of:
    - SimulationAverages
    range: MolarEnergyQuantity
  average_pressure:
    name: average_pressure
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: Pressure (bar)
          unit: bar
        - engine: amber
          key: PRESS
          unit: bar
    description: Average pressure sampled from the simulation, given as a float.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SimulationAverages
    domain_of:
    - SimulationAverages
    range: PressureQuantity
  average_temperature:
    name: average_temperature
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: Temperature
          unit: K
        - engine: amber
          key: TEMP(K)
          unit: K
    description: Average temperature sampled from the simulation, given as a float.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SimulationAverages
    domain_of:
    - SimulationAverages
    range: TemperatureQuantity
  average_volume:
    name: average_volume
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: amber
          key: VOLUME
          unit: A^3
    description: Average volume sampled from the simulation, given as a float.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SimulationAverages
    domain_of:
    - SimulationAverages
    range: VolumeQuantity
  average_volume_vector:
    name: average_volume_vector
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key:
          - Box-X
          - Box-Y
          - Box-Z
          unit: nm
    description: Average volume sampled from the simulation, given as a list, (e.g.
      10, 10, 10).
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SimulationAverages
    domain_of:
    - SimulationAverages
    range: VectorVolumeQuantity