Pavan Gutti

6 Questions 1 Answers 0 Followers

Questions related from Pavan Gutti

How to use Desmond in HPC ?

Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...

29 July 2024 6,512 1 View

The metal complex I synthesized has a crystallinity index % of 99%, so is my doubt valid?

The metal complex I synthesized has a crystallinity index % of 99%, this data if obtained from Origin. software by using powder XRD data so is my doubt valid? If yes what does mean that? Thank you

01 February 2024 5,264 0 View

How to slove : "Search path GAUSS_EXEDIR is "C:\G16W" in DFT ?

Hi this is G. Pavan I'm trying to do a DFT calculation of small molecules, but I'm not succeeding in getting optimization data, It showing me that "Search path GAUSS_EXEDIR is "C:\G16W" . How can...

26 August 2023 4,905 1 View

Why does the chloride atom move far away from Mg in Gaussian DFT calculations and how can it be prevented ?

Hi all I am doing DFT studies of some Mg complexes using Gaussian software, but in the calculations, the chloride atom (down one in the given image) moves far from Mg, actually, the Mg-Cl bond...

01 January 2023 5,669 6 View

Is Ser/Thr protein kinase transmembrane protein ?

Is Ser/Thr protein kinase transmembrane protein in S.aureus ?

27 July 2022 4,888 2 View

Doubt on wiberg_bond_indices analysis?

Hi all, here I have doubt on interpretation of #wiberg_bond_indices, I have Ni (coordination compound ), Ca(ionic compounds) complexes WBI values . Imp : In the above compounds both ligands are...

14 May 2022 4,133 0 View