Slot: average_potential_energy¶

Average potential energy sampled from the simulation, given as a float.

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

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’: ‘Potential’, ‘unit’: ‘kJ/mol’}, {‘engine’: ‘amber’, ‘key’: ‘EPtot’, ‘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_potential_energy
native	https://CCPBioSim.ac.uk/biosim-schema/average_potential_energy

LinkML Source¶

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
domain_of:
- SimulationAverages
range: MolarEnergyQuantity