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


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,



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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