Slot: molecule_charge¶
Electrostatic charge of a molecule.
URI: https://CCPBioSim.ac.uk/biosim-schema/molecule_charge
Applicable Classes¶
Name |
Description |
Modifies Slot |
|---|---|---|
Identifiers of a molecule type in the simulated system |
no |
Properties¶
Type and Range¶
Property |
Value |
|---|---|
Range |
|
Domain Of |
Cardinality and Requirements¶
Property |
Value |
|---|
Value Constraints¶
Property |
Value |
|---|---|
Regex Pattern |
|
Examples¶
Value |
|---|
-1.0 |
Identifier and Mapping Information¶
Annotations¶
property |
value |
|---|---|
engine_mapping |
[{‘engine’: ‘toptrajparser’, ‘key’: ‘molecule_charge’, ‘unit’: ‘e’}] |
Schema Source¶
from schema: https://CCPBioSim.ac.uk/biosim-schema/
Mappings¶
Mapping Type |
Mapped Value |
|---|---|
self |
https://CCPBioSim.ac.uk/biosim-schema/molecule_charge |
native |
https://CCPBioSim.ac.uk/biosim-schema/molecule_charge |
LinkML Source¶
name: molecule_charge
annotations:
engine_mapping:
tag: engine_mapping
value:
- engine: toptrajparser
key: molecule_charge
unit: e
description: Electrostatic charge of a molecule.
examples:
- value: '-1.0'
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
rank: 1000
domain_of:
- MoleculeID
range: ChargeQuantity
pattern: ^[+-]?\d+(\.\d+)?$