Slot: minimisation_distance_step_size¶

The distance the algorithm moves in a single step, controls how large a step the optimizer takes during the initial phase of minimizing the potential energy of a structure, given as a float.

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

Applicable Classes¶

Name	Description	Modifies Slot
Minimisation	Minimisation stage of simulation workflow	no

Properties¶

Type and Range¶

Property	Value
Range	LengthQuantity
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’: ‘amber’, ‘key’: ‘dx0’, ‘unit’: ‘Å’}, {‘engine’: ‘gromacs’, ‘key’: ‘emstep’, ‘unit’: ‘nm’}]

Schema Source¶

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

Mappings¶

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

LinkML Source¶

name: minimisation_distance_step_size
annotations:
  engine_mapping:
    tag: engine_mapping
    value:
    - engine: amber
      key: dx0
      unit: Å
    - engine: gromacs
      key: emstep
      unit: nm
description: The distance the algorithm moves in a single step, controls how large
  a step the optimizer takes during the initial phase of minimizing the potential
  energy of a structure, given as a float.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
rank: 1000
domain_of:
- Minimisation
range: LengthQuantity
minimum_value: 0