NQCDynamics.jl
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Create Boltzmann velocity distributions from `Simulation`s directly
Fixes https://github.com/NQCD/NQCDistributions.jl/issues/9 and requires https://github.com/NQCD/NQCDistributions.jl/pull/12 and https://github.com/NQCD/NQCModels.jl/pull/35 to be merged prior.
Since the VelocityBoltzmann
is dependent on the atomic masses, it makes sense to be able to pull both these and the overall dimensions from an existing Simulation
. For consistency, a temperature must still be provided separately, but this is quick to do with Simulation.temperature(0)
.
Also, initialising VelocityBoltzmann
from a simulation should check for any atoms not included in mobileatoms
, as these should be initialised with zero velocity.