Messages

1

General Questions and Answers / The units of electrondensity in 1D projector

« on: June 14, 2022, 14:19 »

Dears,
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?
Thanks

2

General Questions and Answers / Re: Why "Combinedcalculator" is not defined in ATK2020?

« on: April 27, 2022, 13:28 »

I tried "CombinedCalculator" and "CombinedCalculators" both

3

General Questions and Answers / Why "Combinedcalculator" is not defined in ATK2020?

« on: April 27, 2022, 13:26 »

Hi,

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

4

General Questions and Answers / Re: Including the gravity effect in MD simulations!

« on: April 23, 2022, 13:36 »

Any help please???

5

General Questions and Answers / Including the gravity effect in MD simulations!

« on: April 21, 2022, 16:25 »

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,
Hadi

6

General Questions and Answers / Re: Time-dependent DFT and photoluminescence

« on: December 10, 2021, 11:15 »

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

7

General Questions and Answers / Time-dependent DFT and photoluminescence

« on: December 1, 2021, 10:19 »

Hello,

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

Hadi