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Messages - hadhemat

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I calculated the electrondensity and ploted it in 1D projector along z axis (the attached picyure). I am confused now! I have two questions:
1- shouldn't be the units in (1/A^2) instead of (1/A^3) since I ploted it along an direction?
2- If I want to calculated the number of electrons from this data, I should calculate the area of below the graph? if not, how can I do it?

I tried "CombinedCalculator" and "CombinedCalculators" both


I am trying to use CombimedCalculator command on ATK2020, but I get error "NameError: name 'CombinedCalculators' is not defined". What is the problem?

Any help please???


Dear all,

I am doing classical MD simulations for a system including 1000 peptide molecules above a surface. I want to model the absorption of the molecules from the solvent on this surface. I was thinking how I can include the influence of gravity in this process. I was thinking in reality the gravity also will push the molecules down towards the surface. If I somehow could include an external force on (all) molecules (or atoms) in a specific direction, I can include gravity effect. I went through the manual and I think it is possible to do it by hook function but I can not make the script. Would you please help me make the script for such purpose? or possibly give me the script? Thank you

Best regards,

Thanks. Does anyone know how is it possible to calculate PL spectra in ATK then?



I am trying to calculate photoluminescence spectra for my structures by ATK. I guess I have to do time-dependent DFT. Is TD-DFT implemented in ATK? If yes, how can I use it? If no, is there another way to calculate photoluminescence spectra by ATK? Thanks


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