Enum: WaterPotentialName

Force fields used to parametrize water molecules in a simulation.

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

Permissible Values

Value	Meaning	Description
OPC	None	Parameters for a water model
OPC3	None	Parameters for a water model
OPC3POL	None	Parameters for a water model
POL3	None	Parameters for a water model
TIP3P	None	Parameters for the force balance 3-point water model
TIP3PFB	None	Parameters for a water model
TIP4PFB	None	Parameters for a water model
TIP4P	None	Parameters for a water model
TIP5P	None	Parameters for a water model
TIP4PEW	None	Parameters for a water model
SPCE	None	Parameters for a water model
SPCEB	None	Parameters for a water model
SPC/Fw	None	SPC/Fw parameters for flexible water models, for classical dynamics
q-SPC/Fw	None	qSPC/Fw parameters for flexible water models, for path-integral MD

Slots

Name	Description
water_potential_name	Force field used to describe water molecules

Identifier and Mapping Information

Schema Source

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

LinkML Source

name: WaterPotentialName
description: Force fields used to parametrize water molecules in a simulation.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
rank: 1000
permissible_values:
  OPC:
    text: OPC
    description: Parameters for a water model. It is a non-polarizable, 4-point, 3-charge
      rigid water model.
  OPC3:
    text: OPC3
    description: Parameters for a water model. It is a 3-point rigid non-polarizable
      water model – as of Amber24, is the latest addition to the OPC family, constructed
      using the same philosophy as OPC.
  OPC3POL:
    text: OPC3POL
    description: Parameters for a water model. It is a new classical 3-point water
      model that explicitly accounts for electronic polarizability with minimal impact
      on computational efficiency.
  POL3:
    text: POL3
    description: Parameters for a water model.
  TIP3P:
    text: TIP3P
    description: Parameters for the force balance 3-point water model.
  TIP3PFB:
    text: TIP3PFB
    description: Parameters for a water model.
  TIP4PFB:
    text: TIP4PFB
    description: Parameters for a water model.
  TIP4P:
    text: TIP4P
    description: Parameters for a water model.
  TIP5P:
    text: TIP5P
    description: Parameters for a water model.
  TIP4PEW:
    text: TIP4PEW
    description: Parameters for a water model.
  SPCE:
    text: SPCE
    description: Parameters for a water model.
  SPCEB:
    text: SPCEB
    description: Parameters for a water model.
  SPC/Fw:
    text: SPC/Fw
    description: SPC/Fw parameters for flexible water models, for classical dynamics.
      Also known as SPF.
  q-SPC/Fw:
    text: q-SPC/Fw
    description: qSPC/Fw parameters for flexible water models, for path-integral MD.
      Also know as SPG