Slot: energy_tolerance

Tolerance energy for when minimization stops, this is when the maximum force on any atom is less than this value (default is often 1000 kJ/mol/nm or 10−4kcal), given as a float.

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

Applicable Classes

Name	Description	Modifies Slot
Minimisation	Minimisation stage of simulation workflow	no

Properties

Type and Range

Property	Value
Range	ForceQuantity
Domain Of	Minimisation

Cardinality and Requirements

Property	Value

Value Constraints

Property	Value
Minimum Value	0

Identifier and Mapping Information

Annotations

property	value
engine_mapping	[{‘engine’: ‘gromacs’, ‘key’: ‘emtol’, ‘unit’: ‘kJ/mol/nm’}, {‘engine’: ‘amber’, ‘key’: ‘drms’, ‘unit’: ‘10−4 kcal/mol/Å’}]

Schema Source

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

Mappings

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

LinkML Source

name: energy_tolerance
annotations:
  engine_mapping:
    tag: engine_mapping
    value:
    - engine: gromacs
      key: emtol
      unit: kJ/mol/nm
    - engine: amber
      key: drms
      unit: 10−4 kcal/mol/Å
description: Tolerance energy for when minimization stops, this is when the maximum
  force on any atom is less than this value (default is often 1000 kJ/mol/nm or 10−4kcal),
  given as a float.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
rank: 1000
domain_of:
- Minimisation
range: ForceQuantity
minimum_value: 0