Author Topic: Defination of absorbates in RASPA  (Read 266 times)

Haolong

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Defination of absorbates in RASPA
« on: August 29, 2020, 09:33:48 AM »
Dear Dr. Dubbeldam,

According to your paper, RASPA seems designed to simulate gases and liquids as absorbates.

Can I use RASPA to simulate ions as absorbates in dense systems with Ewald Summation?

Kind regards
Haolong

David Dubbeldam

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Re: Defination of absorbates in RASPA
« Reply #1 on: September 25, 2020, 10:49:55 AM »
In the source, the design is that you have a framework, and at most two types of molecules: adsorbates and cations. Adsorbates are usually fluctuation in an adsorption simulations, and you would use the cation-type for molecules that are fixed in number.
So you could leave out the framework, and you're simulating a fluid. They are still called adsorbates, although they are strictly not. it is just a naming for different types of molecules.
The main reason is that the energy-decompositions is based on these types. So, you would also get the evaregs adsorbate-adsorbate, cation-cation, and adsorbate-cation energies.