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Question on Pseudo_atom.def

Started by Junran Lu, April 20, 2018, 11:54:59 AM

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Junran Lu

Hi, Professor David:

sorry so late to reply you!
Recently, I have been doing the substitution Si atom by Al atom, and more, want to simulate the N2 adsorption in Al-substituted zeolites. And one more question on the extra-framework-molecule definition. In the pseudo_atom.def (Genericzeolites force-filed), I found the Na, Ca and Cl ions are with the same radii, namely, 1.0 A. And if I want use the K atoms as the extra framework molecule, the radii of K atom is set to 1.0 A ? if so,  how to consider the effect of different radii on the adsorption behavior?

Thanks for your reply!
Best Wishes!

David Dubbeldam

For all force field files, use your own values. All force field files in RASPA are just meant as examples.
The important value are epsilon and sigma for the Lennard-Jones.
The radii in the 'pseudo_atoms.def' are only used to compute bonds.