Author Topic: Minimization  (Read 384 times)

Junran Lu

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Minimization
« on: April 04, 2018, 10:31:19 AM »
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

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Re: Minimization
« Reply #1 on: April 05, 2018, 10:13:39 AM »
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

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Re: Minimization
« Reply #2 on: April 10, 2018, 03:35:53 AM »
Hi, David Professor, I am sorry to reply so late. Thanks for your suggestions.