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Messages - RAHMA

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Output files / Visualization of adsorption
« on: October 10, 2019, 02:45:45 PM »
Dear iRaspa developers,

I am trying to visualize the adsorption of CO2 in MOF through the option "Movie" in simulation input but i didn't know how to do it with iRaspa ....
Could you please help me with some detailed instructions to visualize the CO2 inside the MOF i already generated the cif and pdb files after the adsorption of CO2.

Thank you !


Dear dubbelda,

Thank you for your reply,

I am using iRASPA ...

Best Regards

Dear Mr David,

Is it possible to visualize CO2 inside the MOF ? i added in the simulation input the command line of visualization but i coudn't visualize CO2 and MOF In the same box ......i want to see the localisation of CO2 inside the pore...

another question please, is it possible to have the same values of absolute and excess adsorption after simulation ?

Thank you in advance

Best Regards

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