Enum: PressureCouplingType¶

Coupling type for adjusting box vectors.

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

Permissible Values¶

Value	Meaning	Description
isotropic	None	Standard for liquids; adjusts all box vectors equally
semi-isotropic	None	Used for membrane simulations to allow different scaling for and axes
anisotropic	None	Allows individual box vector scaling, often needed for solids
surface tension	None	Surface tension coupling for surfaces parallel to the xy-plane

Slots¶

Name	Description
pressure_coupling_type	List of coupling types for adjusting box vectors

Identifier and Mapping Information¶

Schema Source¶

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

LinkML Source¶

name: PressureCouplingType
description: Coupling type for adjusting box vectors.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
rank: 1000
permissible_values:
  isotropic:
    text: isotropic
    description: Standard for liquids; adjusts all box vectors equally.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: pcoupltype
          value: isotropic
        - engine: amber
          key: ntp
          value: 1
  semi-isotropic:
    text: semi-isotropic
    description: Used for membrane simulations to allow different scaling for and
      axes.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: pcoupltype
          value: semiisotropic
        - engine: amber
          key: ntp
          value: 3
    aliases:
    - semi-isotropic
    - semi_isotropic
  anisotropic:
    text: anisotropic
    description: Allows individual box vector scaling, often needed for solids.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: pcoupltype
          value: anisotropic
        - engine: amber
          key: ntp
          value: 2
  surface tension:
    text: surface tension
    description: Surface tension coupling for surfaces parallel to the xy-plane.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: pcoupltype
          value: surface-tension
    aliases:
    - surface tension
    - surface_tension