Minimization

[Junran Lu]

Hi, David Professor:
Those structures in RASPA sub-directory, for instance, FAU.cif, MFI_SI.cif, MOR.cif and so on, are minimized by Minimization task? Besides, I found that  in the examples on Minimization task, the options "FlexibleFramework and FrameworkDefinitions" are declared. and those options are mandatory in Minimization task?
Thank you very much!

[David Dubbeldam]

These structures are either from experiment (published in the literature) or from the IZA website.

If you want to minimize a zeolite or MOF structure, then you need a forcefield for it (and a good one).
So yes, options "FlexibleFramework and FrameworkDefinitions" need to be there and FrameworkDefinitions.def needs to contain a good force field for the framework.

If you want to minimize molecules inside the framework, the you can keep the framework fixed and "FlexibleFramework and FrameworkDefinitions" are not needed.

[Junran Lu]

Hi, David Professor, I am sorry to reply so late. Thanks for your suggestions.