How to make adsorption density maps using RASPA and iRASPA?

[Zihan Zhou]

How to make adsorption density maps using RASPA and iRASPA?

[John Walker]

大佬，你会了吗？

[dubbelda]

First in RASPA do a Monte Carlo simulation with some particles and create the 3D density grid.
Page 172 manual:
ComputeDensityProfile3DVTKGrid yes
WriteDensityProfile3DVTKGridEvery 10000
DensityProfile3DVTKGridPoints 150 150 150

Than it creates files which can you import in iRASPA.

In RASPA3, it will write out a cube-file, which you can also import in iRASPA.