- class matlantis_features.features.md.md_integrator_base.MDIntegratorBase(timestep: float)#
-
Bases:
object
Base class for md integrator.
Methods
__init__
(timestep)Initialize an instance.
set_temperature
(value)Set the target temperature of integrator.
- __init__(timestep: float) None #
-
Initialize an instance.
- Parameters
-
timestep (float) – Integration time step in fs unit.
- set_temperature(value: float) None #
-
Set the target temperature of integrator.
If this integrator does not support temperature control,
this method raises the NotImplementedError exception.- Parameters
-
value (float) – Temperature in K unit.
Resource Library
matlantis_features.features.md.md_integrator_base.MDIntegratorBase