Syeda Rahimon Naher

5 Questions 3 Answers 0 Followers

Questions related from Syeda Rahimon Naher

Is there any range of energy or k-point during the DFT calculation of solar cell by Castep ??

I want to use Castep for DFT calculation. But I want to confirm about the correct way of my job. I have already optimized k-point but in energy optimization, I started from 300eV & running 680...

07 January 2024 1,760 3 View

Is there any range of energy or k-point during the DFT calculation of solar cell by Castep ??

I want to use Castep for DFT calculation. But I want to confirm about the correct way of my job. I have already optimized k-point but in energy optimization, I started from 300eV & running 680...

07 January 2024 637 3 View

Which software is best for DFT calculation of solar cell?

For computationally designed solar cell, I need to calculate different parameters like band gap, basis set, method, algorithm and so on. I have material studio software. I am confused to get...

30 July 2023 3,371 7 View

How structure is analyzed before optimization of a compound in drug design?

Before molecular docking, any compound needs to optimize. But I want to know how the structure of compound can be analyzed before optimization i.e. which method needs to apply and so on.

25 September 2022 8,889 5 View

Which force field is better for protein simulation among CHARMM & AMBER?

For drug design I want to know about the force field applied for protein -ligand regarding molecular dynamics simulation

24 May 2022 5,417 4 View