Enum: EnsembleType

Ensemble used in a simulation

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

Permissible Values

Value	Meaning	Description
NPT	None	Isothermal-isothermic ensemble (NPT) with a constant number of particles, pre…
NVT	None	Canonical ensemble (NVT) with a constant number of particles, volume and temp…
NVE	None	Microcanonical ensemble (NVE) with a constant number of particles, volume and…
μVT	None	Grand canonical ensemble (μVT) with constant chemical potential, volume and t…

Slots

Name	Description
ensemble_type	List of ensemble types used in the simulation

Identifier and Mapping Information

Schema Source

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

LinkML Source

name: EnsembleType
description: Ensemble used in a simulation
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
rank: 1000
permissible_values:
  NPT:
    text: NPT
    description: Isothermal-isothermic ensemble (NPT) with a constant number of particles,
      pressure and temperature.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: amber
          key: ntb
          value: 2
        - engine: gromacs
          key: pcoupl
          value:
          - Berendsen
          - Parrinello-Rahman
    aliases:
    - NPT
    - isothermal_isothermic_ensemble
  NVT:
    text: NVT
    description: Canonical ensemble (NVT) with a constant number of particles, volume
      and temperature.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: amber
          key: ntb
          value: 1
        - engine: gromacs
          key: pcoupl
          value: false
    aliases:
    - NVT
    - canonical_ensemble
  NVE:
    text: NVE
    description: Microcanonical ensemble (NVE) with a constant number of particles,
      volume and energy.
    aliases:
    - NVE
    - microcanonical_ensemble
  μVT:
    text: μVT
    description: Grand canonical ensemble (μVT) with constant chemical potential,
      volume and temperature.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: amber
          key: ntb
          value: 0
        - engine: amber
          key: ntt
          value: 0
        - engine: amber
          key: ntp
          value: 0
        - engine: gromacs
          key: pcoupl
          value: false
        - engine: gromacs
          key: tcoupl
          value: false
    aliases:
    - μVT
    - grand_canonical_ensemble