30 September 2024 1 4K Report

Dear MD users,

I am trying to simulate diffusion of H2 and O2 in Zeolite structure. I have the OPLS parameters of the Zeolite framework but how can I have parameters for O2 and H2?

I am a bit confused about the partial charges of O and H in such molecules. How should be defined?

Thanks

More Jaffri. Re's questions See All
Similar questions and discussions