Author Topic: Mg and K cations .def file  (Read 16 times)

ergrhn

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Mg and K cations .def file
« on: May 17, 2020, 09:20:06 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.



David Dubbeldam

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Re: Mg and K cations .def file
« Reply #1 on: May 26, 2020, 04:57:06 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.