Marzieh Ghoohestani

7 Questions 4 Answers 0 Followers

Questions related from Marzieh Ghoohestani

Does anyone have the database of FDA approved drugs in PDB format (all in one file, not individually)?

Hi every one, Does anyone have the database of FDA approved drugs in PDB format (all in one file, not individually)?

30 September 2024 5,503 1 View

how to create initial data for Al2O3 amorphous by lammps?

Dear all, Could you please tell explain for me how to create initial data for Al2O3 amorphous by lammps?

23 August 2021 183 2 View

What are the correct Muffin radii for K,Ti,P,O atoms in KTiOPO4 (for simulation with Wien2K)?

Thank you for information about the KTiOPO4 structure I compute properties of KTP using wien2k package. But SCF cycle stops with error ghostBand I think probably due to the improper selection...

20 May 2015 7,049 1 View

How can I calculate the susceptibility of SHG by first principle?

What is best packages? Is exciting code ok?

09 December 2014 1,436 4 View

Question about Amourphous

01 January 1970 470 1 View

How to simulate BCL2 and Beclin 1 by Gromacs?

Dear all Could you please tell me How to simulate BCL2 and Beclin 1 and also the interaction between them by Gromacs? Could you send me the structures of them? (.pdb or...)

01 January 1970 9,748 3 View

Spin orbit interaction in nonlinear optical responces espesially SHG

Hi, I am studying effects of Spin orbit interaction in nonlinear optical responces espesially SHG. I want to find relationship between spin-orbit effects and the second harmonic generation(SHG)...

01 January 1970 4,769 2 View