Simulations¶
The simulation module contains types representing algorithms. The main type is the Simulation type, which is parametrized by a Propagator. This propagator will determine which kind of simulation we are running: Molecular Dynamics; Monte-Carlo; energy minimization; etc.
Note
Only molecular dynamic is implemented in Jumos for now, but at least Monte-Carlo and energetic optimization should follow. If you are interested in implementing such methods, please signal yourself in the Gihtub issues list.
Simulation
type¶
In Jumos, simulations are first-class citizen, i.e. objects bound to variables.
-
Simulation
(propagator::Propagator)¶ Create a simulation with the specified
propagator
.
-
Simulation
(propagator::Symbol, args...) Create a simulation with a propagator which type is given by the
propagator
symbol. Theargs
are passed to the propagator constructor.If
propagator
takes one of the:MD
,:md
and:moleculardynamics
values, a MolecularDynamics propagator is created.