Slot: average_enthalpy¶

Average enthalpy sampled from the simulation, given as a float.

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

Applicable Classes¶

Name	Description	Modifies Slot
SimulationAverages	Average values of observables outputted from the simulation	no

Properties¶

Type and Range¶

Property	Value
Range	MolarEnergyQuantity
Domain Of	SimulationAverages

Cardinality and Requirements¶

Property	Value

Identifier and Mapping Information¶

Annotations¶

property	value
engine_mapping	[{‘engine’: ‘gromacs’, ‘key’: ‘Total Energy’, ‘unit’: ‘kJ/mol’}, {‘engine’: ‘amber’, ‘key’: ‘Etot’, ‘unit’: ‘kcal/mol’}]

Schema Source¶

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

Mappings¶

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

LinkML Source¶

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
domain_of:
- SimulationAverages
range: MolarEnergyQuantity