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Title: Mg and K cations .def file
Post by: ergrhn on May 17, 2020, 10:20:06 PM

Hello everyone,

I am trying to calculate H2 adsorption in clinoptilolite. I want to use Mg and K as cations.

But there are not any .def file belong these atoms.

How can i solve this problem.

Title: Re: Mg and K cations .def file
Post by: David Dubbeldam on May 26, 2020, 05:57:06 PM

All structure, molecule and force field files are examples. For you own use case, you need to construct these files with the exact parameters that you want.

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RASPA => General => Topic started by: ergrhn on May 17, 2020, 10:20:06 PM