Integrators
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class
Integrator
The Integrator are a wrapper around the integrators provided by OpenMM and
have to be attached to the Settings when setting up a simulation.
They define the algorithm used to integrate the equations of motion of the system.
Verlet Dynamics
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class
VerletIntegrator (step_size)
Implementation of Verlet dynamics
Parameters: | step_size (float ) – Defining timestep in ps |
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class
VariableVerletIntegrator (error_tol)
Implementation of Verlet dynamics with variable time steps
Parameters: | error_tol (float ) – Error tolerance |
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GetErrorTolerance ()
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SetErrorTolerance (tol)
Parameters: | tol (float ) – Error tolerance |
Langevin Dynamics
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class
LangevinIntegrator (temperature, friction_coeff, step_size)
Implementation of the Langevin dynamics
Parameters: |
- temperature (
float ) – Temperature of heat bath in K
- friction_coeff (
float ) – Friction coefficient coupling the
system to the heat bath in 1/ps
- step_size (
float ) – Defining timestep in ps
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GetTemperature ()
Returns: | float - the temperature in K |
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SetTemperature (temperature)
Parameters: | temperature (float ) – Temperature in K |
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GetFriction ()
Returns: | float - the friction in 1/ps |
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SetFriction (friction)
Parameters: | friction (float ) – Friction in 1/ps |
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GetRandomNumberSeed ()
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SetRandomNumberSeed (seed)
Parameters: | seed (int ) – Random number seed |
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class
VariableLangevinIntegrator (temperature, friction_coeff, error_tol)
Implementation of Langevin dynamics with variable time steps
Parameters: |
- temperature (
float ) – Temperature of heat bath in K
- friction_coeff (
float ) – Friction coefficient coupling the
system to the heat bath in 1/ps
- error_tol – Error tolerance
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GetTemperature ()
Returns: | float - the temperature in K |
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SetTemperature (temperature)
Parameters: | temperature (float ) – Temperature in K |
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GetFriction ()
Returns: | float - the friction in 1/ps |
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SetFriction (friction)
Parameters: | friction (float ) – Friction in 1/ps |
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GetRandomNumberSeed ()
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SetRandomNumberSeed (seed)
Parameters: | seed (int ) – Random number seed |
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GetErrorTolerance ()
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SetErrorTolerance (tol)
Parameters: | tol (float ) – Error tolerance |
Brownian Dynamics
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class
BrownianIntegrator (temperature, friction_coeff, step_size)
Implementation of Brownian dynamics
Parameters: |
- temperature (
float ) – Temperature of heat bath in K
- friction_coeff (
float ) – Friction coefficient coupling the
system to the heat bath in 1/ps
- step_size (
float ) – Defining timestep in ps.
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GetTemperature ()
Returns: | float - the temperature in K |
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SetTemperature (temperature)
Parameters: | temperature (float ) – Temperature in K |
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GetFriction ()
Returns: | float - the friction in 1/ps |
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SetFriction (friction)
Parameters: | friction (float ) – Friction in 1/ps |
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GetRandomNumberSeed ()
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SetRandomNumberSeed (seed)
Parameters: | seed (int ) – Random number seed |
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