Enum: IntegratorAlgorithm

Algorithm used to integrate the simulation.

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

Permissible Values

Value	Meaning	Description
Velocity-Verlet	None	Directly computes positions, velocities, and accelerations at the same time, …
Leap-frog	None	Updates velocities at half-integer time steps and positions at integer time s…
Verlet	None	A simple, stable algorithm that uses positions at a timestep and the previous…
Euler	None	An Euler integrator for Brownian or position Langevin dynamics

Slots

Name	Description
integrator_algorithm	List of integrator algorithms used to integrate the simulation

Identifier and Mapping Information

Schema Source

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

LinkML Source

name: IntegratorAlgorithm
description: Algorithm used to integrate the simulation.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
rank: 1000
permissible_values:
  Velocity-Verlet:
    text: Velocity-Verlet
    description: Directly computes positions, velocities, and accelerations at the
      same time, facilitating kinetic energy calculation.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: integrator
          value:
          - md-vv
          - md-vv-avek
    aliases:
    - Velocity-Verlet
    - Velocity_Verlet
  Leap-frog:
    text: Leap-frog
    description: Updates velocities at half-integer time steps and positions at integer
      time steps, equivalent to Verlet but with better velocity management.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: integrator
          value:
          - md
          - sd
    aliases:
    - Leap-frog
    - Leapfrog
  Verlet:
    text: Verlet
    description: A simple, stable algorithm that uses positions at a timestep and
      the previous timestep to calculate the next position.
  Euler:
    text: Euler
    description: An Euler integrator for Brownian or position Langevin dynamics.
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: gromacs
          key: integrator
          value: bd