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RASPA => Input files and parameters => Topic started by: Junran Lu on April 20, 2018, 11:54:59 AM

Title: Question on Pseudo_atom.def
Post by: Junran Lu on April 20, 2018, 11:54:59 AM
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!
Title: Re: Question on Pseudo_atom.def
Post by: David Dubbeldam on April 25, 2018, 05:59:16 PM
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.
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