Smita Patir

4 Questions 12 Answers 0 Followers

Questions related from Smita Patir

How to carry out md simulations with a protein having five chains using AMBER?

I am new to using AMBER. My pdb id of the protein is 2beg. Also, in simulating this protein with a ligand, do I need to remove the hydrogen atoms of the complex and protein before running in tleap...

06 February 2025 1,198 3 View

Fermi energy in the scf.out file is -0.4968 eV. BUT, in my band structure plot, no band at this point is seen. why?

calculated the band structure of a perovskite with ibrav = -12, A = B = C = cosAB = cosAC = cosBC = , format. Chosen the k_points from "The k_vector types and BZ of the space group" (in my...

21 January 2025 9,160 4 View

How do I analyze the SCF output file ?

what should I look for to verify if convergence has been achieved?...I ran an scf calculation for band structure analysis using quantum espresso.

12 November 2024 7,142 8 View

How to calculate electronic band structure of a perovskite using quantum espresso?

What if I directly calculate scf, bands and post processing of the bands finally?! or Do I need to optimize using relax or vc-relax..what are the necessary steps? I am trying to calculate the band...

02 November 2024 5,263 8 View